N-(cyclopropylmethyl)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide

C22H31N3O2S — CID 4087290

About N-(cyclopropylmethyl)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide

N-(cyclopropylmethyl)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide (PubChem CID 4087290) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-(cyclopropylmethyl)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide
• PubChem CID: 4087290
• Molecular Formula: C22H31N3O2S
• Molecular Weight: 401.58 g/mol
• Exact Mass: 401.21
• IUPAC Name: N-(cyclopropylmethyl)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide
• SMILES: Cc1nc(NC(=O)CN(CC2CC2)C(=O)C23CC4CC(CC(C4)C2)C3)sc1C
• InChI: InChI=1S/C22H31N3O2S/c1-13-14(2)28-21(23-13)24-19(26)12-25(11-15-3-4-15)20(27)22-8-16-5-17(9-22)7-18(6-16)10-22/h15-18H,3-12H2,1-2H3,(H,23,24,26)
• InChIKey: COFJYHFRCDKORK-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.58
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide?

The IUPAC name of N-(cyclopropylmethyl)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide (CID 4087290) is N-(cyclopropylmethyl)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide.

What is the SMILES notation for N-(cyclopropylmethyl)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide?

The canonical SMILES for N-(cyclopropylmethyl)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide is Cc1nc(NC(=O)CN(CC2CC2)C(=O)C23CC4CC(CC(C4)C2)C3)sc1C.

What is the InChIKey of N-(cyclopropylmethyl)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide?

The InChIKey is COFJYHFRCDKORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-13-14(2)28-21(23-13)24-19(26)12-25(11-15-3-4-15)20(27)22-8-16-5-17(9-22)7-18(6-16)10-22/h15-18H,3-12H2,1-2H3,(H,23,24,26).

What are the key properties of N-(cyclopropylmethyl)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide?

N-(cyclopropylmethyl)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide has a molecular weight of 401.58 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclopropylmethyl)-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]adamantane-1-carboxamide is sourced from PubChem (CID 4087290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).