N-methyl-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1,2-thiazol-4-yl)indole-3-carboxamide

C21H24N4O2S — CID 118436745

IUPACN-methyl-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1,2-thiazol-4-yl)indole-3-carboxamide
SMILESCN(C(=O)c1cn(-c2cnsc2)c2ccccc12)C1C[C@H]2COC[C@@H](C1)N2C
InChIInChI=1S/C21H24N4O2S/c1-23-15-7-14(8-16(23)12-27-11-15)24(2)21(26)19-10-25(17-9-22-28-13-17)20-6-4-3-5-18(19)20/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3/t14?,15-,16+
InChIKeyTXRVQBMEVIEURT-MQVJKMGUSA-N
MW396.52 g/mol
LogP3.02
Rot. Bonds3

About N-methyl-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1,2-thiazol-4-yl)indole-3-carboxamide

N-methyl-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1,2-thiazol-4-yl)indole-3-carboxamide (PubChem CID 118436745) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-methyl-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1,2-thiazol-4-yl)indole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1,2-thiazol-4-yl)indole-3-carboxamide
PubChem CID118436745
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-methyl-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1,2-thiazol-4-yl)indole-3-carboxamide
SMILESCN(C(=O)c1cn(-c2cnsc2)c2ccccc12)C1C[C@H]2COC[C@@H](C1)N2C
InChIInChI=1S/C21H24N4O2S/c1-23-15-7-14(8-16(23)12-27-11-15)24(2)21(26)19-10-25(17-9-22-28-13-17)20-6-4-3-5-18(19)20/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3/t14?,15-,16+
InChIKeyTXRVQBMEVIEURT-MQVJKMGUSA-N
XLogP3.02
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1,2-thiazol-4-yl)indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1,2-thiazol-4-yl)indole-3-carboxamide?
The IUPAC name of N-methyl-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1,2-thiazol-4-yl)indole-3-carboxamide (CID 118436745) is N-methyl-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1,2-thiazol-4-yl)indole-3-carboxamide.
What is the SMILES notation for N-methyl-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1,2-thiazol-4-yl)indole-3-carboxamide?
The canonical SMILES for N-methyl-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1,2-thiazol-4-yl)indole-3-carboxamide is CN(C(=O)c1cn(-c2cnsc2)c2ccccc12)C1C[C@H]2COC[C@@H](C1)N2C.
What is the InChIKey of N-methyl-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1,2-thiazol-4-yl)indole-3-carboxamide?
The InChIKey is TXRVQBMEVIEURT-MQVJKMGUSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-23-15-7-14(8-16(23)12-27-11-15)24(2)21(26)19-10-25(17-9-22-28-13-17)20-6-4-3-5-18(19)20/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3/t14?,15-,16+.
What are the key properties of N-methyl-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1,2-thiazol-4-yl)indole-3-carboxamide?
N-methyl-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1,2-thiazol-4-yl)indole-3-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S,5R)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-(1,2-thiazol-4-yl)indole-3-carboxamide is sourced from PubChem (CID 118436745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).