7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide

C22H26N6O3S — CID 166693625

IUPAC7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
SMILESCC(C)Nc1c(C(=O)NCCN2CCS(=O)(=O)CC2)cnc2c1[nH]c1cc(C#N)ccc12
InChIInChI=1S/C22H26N6O3S/c1-14(2)26-20-17(22(29)24-5-6-28-7-9-32(30,31)10-8-28)13-25-19-16-4-3-15(12-23)11-18(16)27-21(19)20/h3-4,11,13-14,27H,5-10H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyCDXIPOSLCCSLPN-UHFFFAOYSA-N
MW454.56 g/mol
LogP1.87
Rot. Bonds6

About 7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide

7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide (PubChem CID 166693625) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide.

Molecular Properties

Compound Name7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
PubChem CID166693625
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide
SMILESCC(C)Nc1c(C(=O)NCCN2CCS(=O)(=O)CC2)cnc2c1[nH]c1cc(C#N)ccc12
InChIInChI=1S/C22H26N6O3S/c1-14(2)26-20-17(22(29)24-5-6-28-7-9-32(30,31)10-8-28)13-25-19-16-4-3-15(12-23)11-18(16)27-21(19)20/h3-4,11,13-14,27H,5-10H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyCDXIPOSLCCSLPN-UHFFFAOYSA-N
XLogP1.87
TPSA130.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide?
The IUPAC name of 7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide (CID 166693625) is 7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide.
What is the SMILES notation for 7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide?
The canonical SMILES for 7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide is CC(C)Nc1c(C(=O)NCCN2CCS(=O)(=O)CC2)cnc2c1[nH]c1cc(C#N)ccc12.
What is the InChIKey of 7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide?
The InChIKey is CDXIPOSLCCSLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-14(2)26-20-17(22(29)24-5-6-28-7-9-32(30,31)10-8-28)13-25-19-16-4-3-15(12-23)11-18(16)27-21(19)20/h3-4,11,13-14,27H,5-10H2,1-2H3,(H,24,29)(H,25,26).
What are the key properties of 7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide?
7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide has a molecular weight of 454.56 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-(propan-2-ylamino)-5H-pyrido[3,2-b]indole-3-carboxamide is sourced from PubChem (CID 166693625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).