(2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide

C24H33N3O2S — CID 39951506

IUPAC(2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H]1CCc2nc(NC(=O)[C@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)sc2C1
InChIInChI=1S/C24H33N3O2S/c1-14-4-5-18-20(7-14)30-23(25-18)26-21(28)19-3-2-6-27(19)22(29)24-11-15-8-16(12-24)10-17(9-15)13-24/h14-17,19H,2-13H2,1H3,(H,25,26,28)/t14-,15?,16?,17?,19+,24?/m0/s1
InChIKeyQYMIDZTUTFDEFS-NTQPQRJPSA-N
MW427.61 g/mol
LogP4.41
Rot. Bonds3

About (2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide

(2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 39951506) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is (2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID39951506
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name(2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H]1CCc2nc(NC(=O)[C@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)sc2C1
InChIInChI=1S/C24H33N3O2S/c1-14-4-5-18-20(7-14)30-23(25-18)26-21(28)19-3-2-6-27(19)22(29)24-11-15-8-16(12-24)10-17(9-15)13-24/h14-17,19H,2-13H2,1H3,(H,25,26,28)/t14-,15?,16?,17?,19+,24?/m0/s1
InChIKeyQYMIDZTUTFDEFS-NTQPQRJPSA-N
XLogP4.41
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 5173800
(2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 41271496
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide
CID 47199587
1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 134005557
1-(adamantane-1-carbonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 75361991
(2R)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 33039226
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
CID 41398055
N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 154834730
1-acetyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 110246357
4-fluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3621249
(2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 30933248

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide (CID 39951506) is (2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide is C[C@H]1CCc2nc(NC(=O)[C@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)sc2C1.
What is the InChIKey of (2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is QYMIDZTUTFDEFS-NTQPQRJPSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-14-4-5-18-20(7-14)30-23(25-18)26-21(28)19-3-2-6-27(19)22(29)24-11-15-8-16(12-24)10-17(9-15)13-24/h14-17,19H,2-13H2,1H3,(H,25,26,28)/t14-,15?,16?,17?,19+,24?/m0/s1.
What are the key properties of (2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide?
(2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 427.61 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 39951506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).