[(2S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]propyl] formate

C21H22ClN5O4S — CID 88966825

IUPAC[(2S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]propyl] formate
SMILESCN1CCc2nc(C(=O)N[C@@H](CNC(=O)c3cc4cc(Cl)ccc4[nH]3)COC=O)sc2C1
InChIInChI=1S/C21H22ClN5O4S/c1-27-5-4-16-18(9-27)32-21(26-16)20(30)24-14(10-31-11-28)8-23-19(29)17-7-12-6-13(22)2-3-15(12)25-17/h2-3,6-7,11,14,25H,4-5,8-10H2,1H3,(H,23,29)(H,24,30)/t14-/m0/s1
InChIKeyNHQKCKNWPIYUPK-AWEZNQCLSA-N
MW475.96 g/mol
LogP1.97
Rot. Bonds8

About [(2S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]propyl] formate

[(2S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]propyl] formate (PubChem CID 88966825) has the molecular formula C21H22ClN5O4S and a molecular weight of 475.96 g/mol. Its IUPAC name is [(2S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]propyl] formate.

Molecular Properties

Compound Name[(2S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]propyl] formate
PubChem CID88966825
Molecular FormulaC21H22ClN5O4S
Molecular Weight475.96 g/mol
Exact Mass475.11
IUPAC Name[(2S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]propyl] formate
SMILESCN1CCc2nc(C(=O)N[C@@H](CNC(=O)c3cc4cc(Cl)ccc4[nH]3)COC=O)sc2C1
InChIInChI=1S/C21H22ClN5O4S/c1-27-5-4-16-18(9-27)32-21(26-16)20(30)24-14(10-31-11-28)8-23-19(29)17-7-12-6-13(22)2-3-15(12)25-17/h2-3,6-7,11,14,25H,4-5,8-10H2,1H3,(H,23,29)(H,24,30)/t14-/m0/s1
InChIKeyNHQKCKNWPIYUPK-AWEZNQCLSA-N
XLogP1.97
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.96
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]propyl] formate?
The IUPAC name of [(2S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]propyl] formate (CID 88966825) is [(2S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]propyl] formate.
What is the SMILES notation for [(2S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]propyl] formate?
The canonical SMILES for [(2S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]propyl] formate is CN1CCc2nc(C(=O)N[C@@H](CNC(=O)c3cc4cc(Cl)ccc4[nH]3)COC=O)sc2C1.
What is the InChIKey of [(2S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]propyl] formate?
The InChIKey is NHQKCKNWPIYUPK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22ClN5O4S/c1-27-5-4-16-18(9-27)32-21(26-16)20(30)24-14(10-31-11-28)8-23-19(29)17-7-12-6-13(22)2-3-15(12)25-17/h2-3,6-7,11,14,25H,4-5,8-10H2,1H3,(H,23,29)(H,24,30)/t14-/m0/s1.
What are the key properties of [(2S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]propyl] formate?
[(2S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]propyl] formate has a molecular weight of 475.96 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]propyl] formate is sourced from PubChem (CID 88966825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).