N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-[3-[[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-[4-[2-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-(cyclopropanecarbonyl)amino]ethyl]piperidin-2-yl]cyclopropanecarbonyl]amino]methyl]piperidin-4-yl]-N-(pyrrolidin-3-ylmethyl)cyclopropane-1-carboxamide

C54H62Cl3N9O3S3 — CID 167178572

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-[3-[[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-[4-[2-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-(cyclopropanecarbonyl)amino]ethyl]piperidin-2-yl]cyclopropanecarbonyl]amino]methyl]piperidin-4-yl]-N-(pyrrolidin-3-ylmethyl)cyclopropane-1-carboxamide
SMILESCc1cc(Cl)cc2sc(N(CCC3CCNC(C4CC4C(=O)N(CC4CNCCC4C4CC4C(=O)N(CC4CCNC4)c4nc5c(C)cc(Cl)cc5s4)c4nc5c(C)cc(Cl)cc5s4)C3)C(=O)C3CC3)nc12
InChIInChI=1S/C54H62Cl3N9O3S3/c1-27-14-34(55)18-43-46(27)61-52(70-43)64(49(67)32-4-5-32)13-9-30-7-12-60-42(17-30)39-22-41(39)51(69)66(54-63-48-29(3)16-36(57)20-45(48)72-54)26-33-24-59-11-8-37(33)38-21-40(38)50(68)65(25-31-6-10-58-23-31)53-62-47-28(2)15-35(56)19-44(47)71-53/h14-16,18-20,30-33,37-42,58-60H,4-13,17,21-26H2,1-3H3
InChIKeyLZCFXTBKXMNPLQ-UHFFFAOYSA-N
MW1087.71 g/mol
LogP11.08
Rot. Bonds15

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-[3-[[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-[4-[2-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-(cyclopropanecarbonyl)amino]ethyl]piperidin-2-yl]cyclopropanecarbonyl]amino]methyl]piperidin-4-yl]-N-(pyrrolidin-3-ylmethyl)cyclopropane-1-carboxamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-[3-[[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-[4-[2-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-(cyclopropanecarbonyl)amino]ethyl]piperidin-2-yl]cyclopropanecarbonyl]amino]methyl]piperidin-4-yl]-N-(pyrrolidin-3-ylmethyl)cyclopropane-1-carboxamide (PubChem CID 167178572) has the molecular formula C54H62Cl3N9O3S3 and a molecular weight of 1087.71 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-[3-[[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-[4-[2-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-(cyclopropanecarbonyl)amino]ethyl]piperidin-2-yl]cyclopropanecarbonyl]amino]methyl]piperidin-4-yl]-N-(pyrrolidin-3-ylmethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-[3-[[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-[4-[2-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-(cyclopropanecarbonyl)amino]ethyl]piperidin-2-yl]cyclopropanecarbonyl]amino]methyl]piperidin-4-yl]-N-(pyrrolidin-3-ylmethyl)cyclopropane-1-carboxamide
PubChem CID167178572
Molecular FormulaC54H62Cl3N9O3S3
Molecular Weight1087.71 g/mol
Exact Mass1085.32
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-[3-[[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-[4-[2-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-(cyclopropanecarbonyl)amino]ethyl]piperidin-2-yl]cyclopropanecarbonyl]amino]methyl]piperidin-4-yl]-N-(pyrrolidin-3-ylmethyl)cyclopropane-1-carboxamide
SMILESCc1cc(Cl)cc2sc(N(CCC3CCNC(C4CC4C(=O)N(CC4CNCCC4C4CC4C(=O)N(CC4CCNC4)c4nc5c(C)cc(Cl)cc5s4)c4nc5c(C)cc(Cl)cc5s4)C3)C(=O)C3CC3)nc12
InChIInChI=1S/C54H62Cl3N9O3S3/c1-27-14-34(55)18-43-46(27)61-52(70-43)64(49(67)32-4-5-32)13-9-30-7-12-60-42(17-30)39-22-41(39)51(69)66(54-63-48-29(3)16-36(57)20-45(48)72-54)26-33-24-59-11-8-37(33)38-21-40(38)50(68)65(25-31-6-10-58-23-31)53-62-47-28(2)15-35(56)19-44(47)71-53/h14-16,18-20,30-33,37-42,58-60H,4-13,17,21-26H2,1-3H3
InChIKeyLZCFXTBKXMNPLQ-UHFFFAOYSA-N
XLogP11.08
TPSA135.69 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.71
LogP ≤ 511.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-[3-[[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-[4-[2-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-(cyclopropanecarbonyl)amino]ethyl]piperidin-2-yl]cyclopropanecarbonyl]amino]methyl]piperidin-4-yl]-N-(pyrrolidin-3-ylmethyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-[3-[[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-[4-[2-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-(cyclopropanecarbonyl)amino]ethyl]piperidin-2-yl]cyclopropanecarbonyl]amino]methyl]piperidin-4-yl]-N-(pyrrolidin-3-ylmethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-[3-[[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-[4-[2-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-(cyclopropanecarbonyl)amino]ethyl]piperidin-2-yl]cyclopropanecarbonyl]amino]methyl]piperidin-4-yl]-N-(pyrrolidin-3-ylmethyl)cyclopropane-1-carboxamide (CID 167178572) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-[3-[[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-[4-[2-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-(cyclopropanecarbonyl)amino]ethyl]piperidin-2-yl]cyclopropanecarbonyl]amino]methyl]piperidin-4-yl]-N-(pyrrolidin-3-ylmethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-[3-[[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-[4-[2-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-(cyclopropanecarbonyl)amino]ethyl]piperidin-2-yl]cyclopropanecarbonyl]amino]methyl]piperidin-4-yl]-N-(pyrrolidin-3-ylmethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-[3-[[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-[4-[2-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-(cyclopropanecarbonyl)amino]ethyl]piperidin-2-yl]cyclopropanecarbonyl]amino]methyl]piperidin-4-yl]-N-(pyrrolidin-3-ylmethyl)cyclopropane-1-carboxamide is Cc1cc(Cl)cc2sc(N(CCC3CCNC(C4CC4C(=O)N(CC4CNCCC4C4CC4C(=O)N(CC4CCNC4)c4nc5c(C)cc(Cl)cc5s4)c4nc5c(C)cc(Cl)cc5s4)C3)C(=O)C3CC3)nc12.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-[3-[[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-[4-[2-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-(cyclopropanecarbonyl)amino]ethyl]piperidin-2-yl]cyclopropanecarbonyl]amino]methyl]piperidin-4-yl]-N-(pyrrolidin-3-ylmethyl)cyclopropane-1-carboxamide?
The InChIKey is LZCFXTBKXMNPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62Cl3N9O3S3/c1-27-14-34(55)18-43-46(27)61-52(70-43)64(49(67)32-4-5-32)13-9-30-7-12-60-42(17-30)39-22-41(39)51(69)66(54-63-48-29(3)16-36(57)20-45(48)72-54)26-33-24-59-11-8-37(33)38-21-40(38)50(68)65(25-31-6-10-58-23-31)53-62-47-28(2)15-35(56)19-44(47)71-53/h14-16,18-20,30-33,37-42,58-60H,4-13,17,21-26H2,1-3H3.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-[3-[[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-[4-[2-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-(cyclopropanecarbonyl)amino]ethyl]piperidin-2-yl]cyclopropanecarbonyl]amino]methyl]piperidin-4-yl]-N-(pyrrolidin-3-ylmethyl)cyclopropane-1-carboxamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-[3-[[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-[4-[2-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-(cyclopropanecarbonyl)amino]ethyl]piperidin-2-yl]cyclopropanecarbonyl]amino]methyl]piperidin-4-yl]-N-(pyrrolidin-3-ylmethyl)cyclopropane-1-carboxamide has a molecular weight of 1087.71 g/mol, XLogP of 11.08, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-[3-[[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-[2-[4-[2-[(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-(cyclopropanecarbonyl)amino]ethyl]piperidin-2-yl]cyclopropanecarbonyl]amino]methyl]piperidin-4-yl]-N-(pyrrolidin-3-ylmethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 167178572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).