6-[3-[1-[[2-[(4-methyl-4-pyridin-3-yl-5H-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]butyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine

C37H39N9S4 — CID 143328714

IUPAC6-[3-[1-[[2-[(4-methyl-4-pyridin-3-yl-5H-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]butyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
SMILESCC(CCc1ccc2nc(Nc3nc(-c4cccnc4)cs3)sc2c1)C1CCN(Cc2csc(NC3=NC(C)(c4cccnc4)CS3)n2)CC1
InChIInChI=1S/C37H39N9S4/c1-24(7-8-25-9-10-30-32(17-25)50-35(41-30)43-34-42-31(22-48-34)27-5-3-13-38-18-27)26-11-15-46(16-12-26)20-29-21-47-33(40-29)44-36-45-37(2,23-49-36)28-6-4-14-39-19-28/h3-6,9-10,13-14,17-19,21-22,24,26H,7-8,11-12,15-16,20,23H2,1-2H3,(H,40,44,45)(H,41,42,43)
InChIKeyDPQKPOAJBQKIKT-UHFFFAOYSA-N
MW738.05 g/mol
LogP9.32
Rot. Bonds11

About 6-[3-[1-[[2-[(4-methyl-4-pyridin-3-yl-5H-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]butyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine

6-[3-[1-[[2-[(4-methyl-4-pyridin-3-yl-5H-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]butyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine (PubChem CID 143328714) has the molecular formula C37H39N9S4 and a molecular weight of 738.05 g/mol. Its IUPAC name is 6-[3-[1-[[2-[(4-methyl-4-pyridin-3-yl-5H-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]butyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[3-[1-[[2-[(4-methyl-4-pyridin-3-yl-5H-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]butyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
PubChem CID143328714
Molecular FormulaC37H39N9S4
Molecular Weight738.05 g/mol
Exact Mass737.22
IUPAC Name6-[3-[1-[[2-[(4-methyl-4-pyridin-3-yl-5H-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]butyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
SMILESCC(CCc1ccc2nc(Nc3nc(-c4cccnc4)cs3)sc2c1)C1CCN(Cc2csc(NC3=NC(C)(c4cccnc4)CS3)n2)CC1
InChIInChI=1S/C37H39N9S4/c1-24(7-8-25-9-10-30-32(17-25)50-35(41-30)43-34-42-31(22-48-34)27-5-3-13-38-18-27)26-11-15-46(16-12-26)20-29-21-47-33(40-29)44-36-45-37(2,23-49-36)28-6-4-14-39-19-28/h3-6,9-10,13-14,17-19,21-22,24,26H,7-8,11-12,15-16,20,23H2,1-2H3,(H,40,44,45)(H,41,42,43)
InChIKeyDPQKPOAJBQKIKT-UHFFFAOYSA-N
XLogP9.32
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.05
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 6-[3-[1-[[2-[(4-methyl-4-pyridin-3-yl-5H-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]butyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[[2-[(4-methyl-4-pyridin-3-yl-5H-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]butyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[3-[1-[[2-[(4-methyl-4-pyridin-3-yl-5H-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]butyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine (CID 143328714) is 6-[3-[1-[[2-[(4-methyl-4-pyridin-3-yl-5H-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]butyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[3-[1-[[2-[(4-methyl-4-pyridin-3-yl-5H-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]butyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[3-[1-[[2-[(4-methyl-4-pyridin-3-yl-5H-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]butyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine is CC(CCc1ccc2nc(Nc3nc(-c4cccnc4)cs3)sc2c1)C1CCN(Cc2csc(NC3=NC(C)(c4cccnc4)CS3)n2)CC1.
What is the InChIKey of 6-[3-[1-[[2-[(4-methyl-4-pyridin-3-yl-5H-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]butyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine?
The InChIKey is DPQKPOAJBQKIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N9S4/c1-24(7-8-25-9-10-30-32(17-25)50-35(41-30)43-34-42-31(22-48-34)27-5-3-13-38-18-27)26-11-15-46(16-12-26)20-29-21-47-33(40-29)44-36-45-37(2,23-49-36)28-6-4-14-39-19-28/h3-6,9-10,13-14,17-19,21-22,24,26H,7-8,11-12,15-16,20,23H2,1-2H3,(H,40,44,45)(H,41,42,43).
What are the key properties of 6-[3-[1-[[2-[(4-methyl-4-pyridin-3-yl-5H-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]butyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine?
6-[3-[1-[[2-[(4-methyl-4-pyridin-3-yl-5H-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]butyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine has a molecular weight of 738.05 g/mol, XLogP of 9.32, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-[[2-[(4-methyl-4-pyridin-3-yl-5H-1,3-thiazol-2-yl)amino]-1,3-thiazol-4-yl]methyl]piperidin-4-yl]butyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 143328714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).