7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide

C27H29N5O4S — CID 66604190

About 7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide

7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide (PubChem CID 66604190) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is 7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide.

Molecular Properties

• Compound Name: 7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide
• PubChem CID: 66604190
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: 7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide
• SMILES: NC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2c1[nH]c1cc(N3CCS(=O)(=O)CC3)ccc12
• InChI: InChI=1S/C27H29N5O4S/c28-27(33)22-16-23(19-3-1-18(2-4-19)17-31-7-11-36-12-8-31)29-25-21-6-5-20(15-24(21)30-26(22)25)32-9-13-37(34,35)14-10-32/h1-6,15-16,30H,7-14,17H2,(H2,28,33)
• InChIKey: KNNWKHUVACRAHK-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 121.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide?

The IUPAC name of 7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide (CID 66604190) is 7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide.

What is the SMILES notation for 7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide?

The canonical SMILES for 7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide is NC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2c1[nH]c1cc(N3CCS(=O)(=O)CC3)ccc12.

What is the InChIKey of 7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide?

The InChIKey is KNNWKHUVACRAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c28-27(33)22-16-23(19-3-1-18(2-4-19)17-31-7-11-36-12-8-31)29-25-21-6-5-20(15-24(21)30-26(22)25)32-9-13-37(34,35)14-10-32/h1-6,15-16,30H,7-14,17H2,(H2,28,33).

What are the key properties of 7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide?

7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-[4-(morpholin-4-ylmethyl)phenyl]-5H-pyrido[3,2-b]indole-4-carboxamide is sourced from PubChem (CID 66604190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).