N-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide

C40H51N13O2S4 — CID 154653438

IUPACN-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCCN(C)CCSc4cnc(NC[C@H](C)CNc5nc6ccc(C(=O)N(C)C)cc6s5)nc4)cc3s2)nc1
InChIInChI=1S/C40H51N13O2S4/c1-25(17-42-37-44-21-29(56-6)22-45-37)19-48-39-50-31-9-7-27(15-33(31)58-39)35(54)41-11-12-53(5)13-14-57-30-23-46-38(47-24-30)43-18-26(2)20-49-40-51-32-10-8-28(16-34(32)59-40)36(55)52(3)4/h7-10,15-16,21-26H,11-14,17-20H2,1-6H3,(H,41,54)(H,48,50)(H,49,51)(H,42,44,45)(H,43,46,47)/t25-,26-/m0/s1
InChIKeyGETKMDQQEUDNRN-UIOOFZCWSA-N
MW874.20 g/mol
LogP6.68
Rot. Bonds22

About N-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide

N-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 154653438) has the molecular formula C40H51N13O2S4 and a molecular weight of 874.20 g/mol. Its IUPAC name is N-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
PubChem CID154653438
Molecular FormulaC40H51N13O2S4
Molecular Weight874.20 g/mol
Exact Mass873.32
IUPAC NameN-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCCN(C)CCSc4cnc(NC[C@H](C)CNc5nc6ccc(C(=O)N(C)C)cc6s5)nc4)cc3s2)nc1
InChIInChI=1S/C40H51N13O2S4/c1-25(17-42-37-44-21-29(56-6)22-45-37)19-48-39-50-31-9-7-27(15-33(31)58-39)35(54)41-11-12-53(5)13-14-57-30-23-46-38(47-24-30)43-18-26(2)20-49-40-51-32-10-8-28(16-34(32)59-40)36(55)52(3)4/h7-10,15-16,21-26H,11-14,17-20H2,1-6H3,(H,41,54)(H,48,50)(H,49,51)(H,42,44,45)(H,43,46,47)/t25-,26-/m0/s1
InChIKeyGETKMDQQEUDNRN-UIOOFZCWSA-N
XLogP6.68
TPSA178.11 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.20
LogP ≤ 56.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze N-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide (CID 154653438) is N-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCCN(C)CCSc4cnc(NC[C@H](C)CNc5nc6ccc(C(=O)N(C)C)cc6s5)nc4)cc3s2)nc1.
What is the InChIKey of N-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is GETKMDQQEUDNRN-UIOOFZCWSA-N. The full InChI is InChI=1S/C40H51N13O2S4/c1-25(17-42-37-44-21-29(56-6)22-45-37)19-48-39-50-31-9-7-27(15-33(31)58-39)35(54)41-11-12-53(5)13-14-57-30-23-46-38(47-24-30)43-18-26(2)20-49-40-51-32-10-8-28(16-34(32)59-40)36(55)52(3)4/h7-10,15-16,21-26H,11-14,17-20H2,1-6H3,(H,41,54)(H,48,50)(H,49,51)(H,42,44,45)(H,43,46,47)/t25-,26-/m0/s1.
What are the key properties of N-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?
N-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 874.20 g/mol, XLogP of 6.68, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[(2S)-3-[[6-(dimethylcarbamoyl)-1,3-benzothiazol-2-yl]amino]-2-methylpropyl]amino]pyrimidin-5-yl]sulfanylethyl-methylamino]ethyl]-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 154653438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).