(2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C20H27N3O2S — CID 41271496

IUPAC(2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1csc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C20H27N3O2S/c1-12-11-26-19(21-12)22-17(24)16-3-2-4-23(16)18(25)20-8-13-5-14(9-20)7-15(6-13)10-20/h11,13-16H,2-10H2,1H3,(H,21,22,24)/t13?,14?,15?,16-,20?/m0/s1
InChIKeyFKIHVZJOAWDRIX-OCABNYQQSA-N
MW373.52 g/mol
LogP3.60
Rot. Bonds3

About (2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

(2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 41271496) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is (2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID41271496
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name(2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1csc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C20H27N3O2S/c1-12-11-26-19(21-12)22-17(24)16-3-2-4-23(16)18(25)20-8-13-5-14(9-20)7-15(6-13)10-20/h11,13-16H,2-10H2,1H3,(H,21,22,24)/t13?,14?,15?,16-,20?/m0/s1
InChIKeyFKIHVZJOAWDRIX-OCABNYQQSA-N
XLogP3.60
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 134005557
(2S)-1-(adamantane-1-carbonyl)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 31290226
N-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47717847
2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 95242825
(2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
CID 39951506
1-(adamantane-1-carbonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 75361991
(2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 30933248
1-(adamantane-1-carbonyl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-2-carboxamide
CID 78772918
1-(adamantane-1-carbonyl)-N-(4-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxamide
CID 75364676
1-(adamantane-1-carbonyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 136576835
(2R)-1-(adamantane-1-carbonyl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)pyrrolidine-2-carboxamide
CID 51929068
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 41271496) is (2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is Cc1csc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of (2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is FKIHVZJOAWDRIX-OCABNYQQSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-12-11-26-19(21-12)22-17(24)16-3-2-4-23(16)18(25)20-8-13-5-14(9-20)7-15(6-13)10-20/h11,13-16H,2-10H2,1H3,(H,21,22,24)/t13?,14?,15?,16-,20?/m0/s1.
What are the key properties of (2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 373.52 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 41271496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).