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

C22H29N3O2S — CID 134005557

IUPAC1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(C2CC2)cs1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N3O2S/c26-19(24-21-23-17(12-28-21)16-3-4-16)18-2-1-5-25(18)20(27)22-9-13-6-14(10-22)8-15(7-13)11-22/h12-16,18H,1-11H2,(H,23,24,26)
InChIKeyYQBFSQBAPWMWIA-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.17
Rot. Bonds4

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

1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 134005557) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID134005557
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(C2CC2)cs1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N3O2S/c26-19(24-21-23-17(12-28-21)16-3-4-16)18-2-1-5-25(18)20(27)22-9-13-6-14(10-22)8-15(7-13)11-22/h12-16,18H,1-11H2,(H,23,24,26)
InChIKeyYQBFSQBAPWMWIA-UHFFFAOYSA-N
XLogP4.17
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 134005557) is 1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nc(C2CC2)cs1)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is YQBFSQBAPWMWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c26-19(24-21-23-17(12-28-21)16-3-4-16)18-2-1-5-25(18)20(27)22-9-13-6-14(10-22)8-15(7-13)11-22/h12-16,18H,1-11H2,(H,23,24,26).
What are the key properties of 1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 134005557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).