2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide

C63H60N14O4S4 — CID 126661922

IUPAC2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C2CN(c3ccccc3NC(=O)c3csc(-c4ccc5c(ccn5C)c4)n3)CCN2)c(-c2nc(C(=O)Nc3ccccc3N3CCNC(c4cc(-c5nc(C(=O)Nc6cnccc6N6CCNCC6)cs5)cc5c4OCC5)C3)cs2)s1
InChIInChI=1S/C63H60N14O4S4/c1-37-27-43(48-33-77(25-20-67-48)54-10-6-4-8-45(54)68-58(78)49-34-82-61(71-49)40-11-12-52-38(28-40)14-21-74(52)2)57(85-37)63-73-51(36-84-63)59(79)69-44-7-3-5-9-53(44)76-24-19-66-47(32-76)42-30-41(29-39-15-26-81-56(39)42)62-72-50(35-83-62)60(80)70-46-31-65-16-13-55(46)75-22-17-64-18-23-75/h3-14,16,21,27-31,34-36,47-48,64,66-67H,15,17-20,22-26,32-33H2,1-2H3,(H,68,78)(H,69,79)(H,70,80)
InChIKeyVTOZXERTMCLQIC-UHFFFAOYSA-N
MW1205.53 g/mol
LogP10.72
Rot. Bonds14

About 2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide

2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 126661922) has the molecular formula C63H60N14O4S4 and a molecular weight of 1205.53 g/mol. Its IUPAC name is 2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID126661922
Molecular FormulaC63H60N14O4S4
Molecular Weight1205.53 g/mol
Exact Mass1204.38
IUPAC Name2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C2CN(c3ccccc3NC(=O)c3csc(-c4ccc5c(ccn5C)c4)n3)CCN2)c(-c2nc(C(=O)Nc3ccccc3N3CCNC(c4cc(-c5nc(C(=O)Nc6cnccc6N6CCNCC6)cs5)cc5c4OCC5)C3)cs2)s1
InChIInChI=1S/C63H60N14O4S4/c1-37-27-43(48-33-77(25-20-67-48)54-10-6-4-8-45(54)68-58(78)49-34-82-61(71-49)40-11-12-52-38(28-40)14-21-74(52)2)57(85-37)63-73-51(36-84-63)59(79)69-44-7-3-5-9-53(44)76-24-19-66-47(32-76)42-30-41(29-39-15-26-81-56(39)42)62-72-50(35-83-62)60(80)70-46-31-65-16-13-55(46)75-22-17-64-18-23-75/h3-14,16,21,27-31,34-36,47-48,64,66-67H,15,17-20,22-26,32-33H2,1-2H3,(H,68,78)(H,69,79)(H,70,80)
InChIKeyVTOZXERTMCLQIC-UHFFFAOYSA-N
XLogP10.72
TPSA198.83 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001205.53
LogP ≤ 510.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide (CID 126661922) is 2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide is Cc1cc(C2CN(c3ccccc3NC(=O)c3csc(-c4ccc5c(ccn5C)c4)n3)CCN2)c(-c2nc(C(=O)Nc3ccccc3N3CCNC(c4cc(-c5nc(C(=O)Nc6cnccc6N6CCNCC6)cs5)cc5c4OCC5)C3)cs2)s1.
What is the InChIKey of 2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is VTOZXERTMCLQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H60N14O4S4/c1-37-27-43(48-33-77(25-20-67-48)54-10-6-4-8-45(54)68-58(78)49-34-82-61(71-49)40-11-12-52-38(28-40)14-21-74(52)2)57(85-37)63-73-51(36-84-63)59(79)69-44-7-3-5-9-53(44)76-24-19-66-47(32-76)42-30-41(29-39-15-26-81-56(39)42)62-72-50(35-83-62)60(80)70-46-31-65-16-13-55(46)75-22-17-64-18-23-75/h3-14,16,21,27-31,34-36,47-48,64,66-67H,15,17-20,22-26,32-33H2,1-2H3,(H,68,78)(H,69,79)(H,70,80).
What are the key properties of 2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide?
2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 1205.53 g/mol, XLogP of 10.72, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126661922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).