N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]acetamide

C29H33ClN8O3S2 — CID 70964979

About N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]acetamide

N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]acetamide (PubChem CID 70964979) has the molecular formula C29H33ClN8O3S2 and a molecular weight of 641.22 g/mol. Its IUPAC name is N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]acetamide
• PubChem CID: 70964979
• Molecular Formula: C29H33ClN8O3S2
• Molecular Weight: 641.22 g/mol
• Exact Mass: 640.18
• IUPAC Name: N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]acetamide
• SMILES: Cc1nc(C)c(S(=O)(=O)N2CCC(CC(=O)Nc3ccc4cc3CCC3C=NC=C(C3)Nc3ncc(Cl)c(n3)N4)CC2)s1
• InChI: InChI=1S/C29H33ClN8O3S2/c1-17-28(42-18(2)33-17)43(40,41)38-9-7-19(8-10-38)12-26(39)36-25-6-5-22-13-21(25)4-3-20-11-23(15-31-14-20)35-29-32-16-24(30)27(34-22)37-29/h5-6,13-16,19-20H,3-4,7-12H2,1-2H3,(H,36,39)(H2,32,34,35,37)
• InChIKey: LHXUHGMQKFOWCX-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 141.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.22
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]acetamide?

The IUPAC name of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]acetamide (CID 70964979) is N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]acetamide.

What is the SMILES notation for N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]acetamide?

The canonical SMILES for N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]acetamide is Cc1nc(C)c(S(=O)(=O)N2CCC(CC(=O)Nc3ccc4cc3CCC3C=NC=C(C3)Nc3ncc(Cl)c(n3)N4)CC2)s1.

What is the InChIKey of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]acetamide?

The InChIKey is LHXUHGMQKFOWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O3S2/c1-17-28(42-18(2)33-17)43(40,41)38-9-7-19(8-10-38)12-26(39)36-25-6-5-22-13-21(25)4-3-20-11-23(15-31-14-20)35-29-32-16-24(30)27(34-22)37-29/h5-6,13-16,19-20H,3-4,7-12H2,1-2H3,(H,36,39)(H2,32,34,35,37).

What are the key properties of N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]acetamide?

N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]acetamide has a molecular weight of 641.22 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,17-octaen-12-yl)-2-[1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 70964979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).