(1R,2S,4S)-N-[2-(1H-indol-3-yl)ethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

C21H24N4OS — CID 166624333

IUPAC(1R,2S,4S)-N-[2-(1H-indol-3-yl)ethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)[C@]1(Cc2cscn2)C[C@@H]2CC[C@H]1N2
InChIInChI=1S/C21H24N4OS/c26-20(22-8-7-14-11-23-18-4-2-1-3-17(14)18)21(10-16-12-27-13-24-16)9-15-5-6-19(21)25-15/h1-4,11-13,15,19,23,25H,5-10H2,(H,22,26)/t15-,19+,21-/m0/s1
InChIKeyPLDRQCKMXHMZRJ-DLVCFXQMSA-N
MW380.52 g/mol
LogP3.04
Rot. Bonds6

About (1R,2S,4S)-N-[2-(1H-indol-3-yl)ethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,4S)-N-[2-(1H-indol-3-yl)ethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 166624333) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is (1R,2S,4S)-N-[2-(1H-indol-3-yl)ethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-[2-(1H-indol-3-yl)ethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID166624333
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name(1R,2S,4S)-N-[2-(1H-indol-3-yl)ethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)[C@]1(Cc2cscn2)C[C@@H]2CC[C@H]1N2
InChIInChI=1S/C21H24N4OS/c26-20(22-8-7-14-11-23-18-4-2-1-3-17(14)18)21(10-16-12-27-13-24-16)9-15-5-6-19(21)25-15/h1-4,11-13,15,19,23,25H,5-10H2,(H,22,26)/t15-,19+,21-/m0/s1
InChIKeyPLDRQCKMXHMZRJ-DLVCFXQMSA-N
XLogP3.04
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2S,4S)-N-[2-(1H-indol-3-yl)ethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1H-indol-3-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 49346210
(1S,6S)-N-[2-(1H-indol-3-yl)ethyl]-3-azabicyclo[4.1.0]heptane-6-carboxamide
CID 98783268
N-[2-(1H-indol-3-yl)ethyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 172894557
1-amino-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 39058421
N-[4-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 41228240
1-amino-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119263383
1-amino-N-[3-(1H-indol-3-yl)propyl]cyclopropane-1-carboxamide
CID 119778812
4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 112528864
N'-cyclopentyl-N-[2-(1H-indol-3-yl)ethyl]propanediamide
CID 108942165
N-[2-(1H-indol-3-yl)ethyl]-2-piperidin-4-ylacetamide
CID 61258585
N-[2-(1H-indol-3-yl)ethyl]-2-(2H-tetrazol-5-yl)acetamide
CID 110499402
2-(cyclopropylamino)-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-5-carboxamide
CID 109247506

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[2-(1H-indol-3-yl)ethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-[2-(1H-indol-3-yl)ethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 166624333) is (1R,2S,4S)-N-[2-(1H-indol-3-yl)ethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-[2-(1H-indol-3-yl)ethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-[2-(1H-indol-3-yl)ethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is O=C(NCCc1c[nH]c2ccccc12)[C@]1(Cc2cscn2)C[C@@H]2CC[C@H]1N2.
What is the InChIKey of (1R,2S,4S)-N-[2-(1H-indol-3-yl)ethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is PLDRQCKMXHMZRJ-DLVCFXQMSA-N. The full InChI is InChI=1S/C21H24N4OS/c26-20(22-8-7-14-11-23-18-4-2-1-3-17(14)18)21(10-16-12-27-13-24-16)9-15-5-6-19(21)25-15/h1-4,11-13,15,19,23,25H,5-10H2,(H,22,26)/t15-,19+,21-/m0/s1.
What are the key properties of (1R,2S,4S)-N-[2-(1H-indol-3-yl)ethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,4S)-N-[2-(1H-indol-3-yl)ethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 380.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-[2-(1H-indol-3-yl)ethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 166624333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).