(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine-3-carboxamide

C20H18ClN5O2S — CID 68920973

IUPAC(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine-3-carboxamide
SMILESO=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)[C@@H]1COCCN1Cc1nccs1
InChIInChI=1S/C20H18ClN5O2S/c21-12-7-14-13-1-2-22-9-16(13)24-19(14)15(8-12)25-20(27)17-11-28-5-4-26(17)10-18-23-3-6-29-18/h1-3,6-9,17,24H,4-5,10-11H2,(H,25,27)/t17-/m0/s1
InChIKeyDFJPNMRLHBGNDA-KRWDZBQOSA-N
MW427.92 g/mol
LogP3.67
Rot. Bonds4

About (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine-3-carboxamide

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine-3-carboxamide (PubChem CID 68920973) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine-3-carboxamide
PubChem CID68920973
Molecular FormulaC20H18ClN5O2S
Molecular Weight427.92 g/mol
Exact Mass427.09
IUPAC Name(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine-3-carboxamide
SMILESO=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)[C@@H]1COCCN1Cc1nccs1
InChIInChI=1S/C20H18ClN5O2S/c21-12-7-14-13-1-2-22-9-16(13)24-19(14)15(8-12)25-20(27)17-11-28-5-4-26(17)10-18-23-3-6-29-18/h1-3,6-9,17,24H,4-5,10-11H2,(H,25,27)/t17-/m0/s1
InChIKeyDFJPNMRLHBGNDA-KRWDZBQOSA-N
XLogP3.67
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.92
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine-3-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 (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine-3-carboxamide?
The IUPAC name of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine-3-carboxamide (CID 68920973) is (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine-3-carboxamide is O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)[C@@H]1COCCN1Cc1nccs1.
What is the InChIKey of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine-3-carboxamide?
The InChIKey is DFJPNMRLHBGNDA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c21-12-7-14-13-1-2-22-9-16(13)24-19(14)15(8-12)25-20(27)17-11-28-5-4-26(17)10-18-23-3-6-29-18/h1-3,6-9,17,24H,4-5,10-11H2,(H,25,27)/t17-/m0/s1.
What are the key properties of (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine-3-carboxamide?
(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine-3-carboxamide has a molecular weight of 427.92 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-(1,3-thiazol-2-ylmethyl)morpholine-3-carboxamide is sourced from PubChem (CID 68920973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).