(3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide

C18H28N4OS — CID 97010506

IUPAC(3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESO=C(NCCc1csc(N2CCCC2)n1)N1CC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H28N4OS/c23-17(22-12-8-14-5-1-2-6-16(14)22)19-9-7-15-13-24-18(20-15)21-10-3-4-11-21/h13-14,16H,1-12H2,(H,19,23)/t14-,16-/m1/s1
InChIKeyDUFKLHYWNMTWKD-GDBMZVCRSA-N
MW348.52 g/mol
LogP3.26
Rot. Bonds4

About (3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide

(3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (PubChem CID 97010506) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is (3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.

Molecular Properties

Compound Name(3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
PubChem CID97010506
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name(3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
SMILESO=C(NCCc1csc(N2CCCC2)n1)N1CC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H28N4OS/c23-17(22-12-8-14-5-1-2-6-16(14)22)19-9-7-15-13-24-18(20-15)21-10-3-4-11-21/h13-14,16H,1-12H2,(H,19,23)/t14-,16-/m1/s1
InChIKeyDUFKLHYWNMTWKD-GDBMZVCRSA-N
XLogP3.26
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide with MolForge

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Related Compounds

N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]cyclobutanecarboxamide
CID 110398101
methyl N-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamate
CID 110398213
N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442014
2,2-dimethyl-N-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]propanamide
CID 110398156
N-[2-(2-piperidin-1-yl-1,3-thiazol-4-yl)ethyl]oxolane-2-carboxamide
CID 110398155
1-[(1-hydroxycyclopentyl)methyl]-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]urea
CID 111507108
(2S)-2-amino-3,3-dimethyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]butanamide
CID 119888192
4-amino-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]pentanamide
CID 120565652
4-bromo-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]benzamide
CID 110398036
(2S,5R)-5-(aminomethyl)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]oxolane-2-carboxamide
CID 120800688
N-propyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 115599238
N-[2-(4-methylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 86962871

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The IUPAC name of (3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide (CID 97010506) is (3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide.
What is the SMILES notation for (3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The canonical SMILES for (3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is O=C(NCCc1csc(N2CCCC2)n1)N1CC[C@H]2CCCC[C@H]21.
What is the InChIKey of (3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
The InChIKey is DUFKLHYWNMTWKD-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H28N4OS/c23-17(22-12-8-14-5-1-2-6-16(14)22)19-9-7-15-13-24-18(20-15)21-10-3-4-11-21/h13-14,16H,1-12H2,(H,19,23)/t14-,16-/m1/s1.
What are the key properties of (3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide?
(3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide has a molecular weight of 348.52 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide is sourced from PubChem (CID 97010506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).