4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide

C29H35N5O4S — CID 98097320

About 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98097320) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide
• PubChem CID: 98097320
• Molecular Formula: C29H35N5O4S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.24
• IUPAC Name: 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide
• SMILES: Nc1c(C(=O)NC2CCCC2)nsc1C(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccco1
• InChI: InChI=1S/C29H35N5O4S/c30-23-24(27(35)31-20-14-7-8-15-20)33-39-26(23)29(37)34(18-19-10-3-1-4-11-19)25(22-16-9-17-38-22)28(36)32-21-12-5-2-6-13-21/h1,3-4,9-11,16-17,20-21,25H,2,5-8,12-15,18,30H2,(H,31,35)(H,32,36)/t25-/m0/s1
• InChIKey: BWNDZNRWXMXPHS-VWLOTQADSA-N
• XLogP: 4.82
• TPSA: 130.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide?

The IUPAC name of 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide (CID 98097320) is 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide.

What is the SMILES notation for 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide?

The canonical SMILES for 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide is Nc1c(C(=O)NC2CCCC2)nsc1C(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccco1.

What is the InChIKey of 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide?

The InChIKey is BWNDZNRWXMXPHS-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N5O4S/c30-23-24(27(35)31-20-14-7-8-15-20)33-39-26(23)29(37)34(18-19-10-3-1-4-11-19)25(22-16-9-17-38-22)28(36)32-21-12-5-2-6-13-21/h1,3-4,9-11,16-17,20-21,25H,2,5-8,12-15,18,30H2,(H,31,35)(H,32,36)/t25-/m0/s1.

What are the key properties of 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide?

4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 549.70 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-N-benzyl-5-N-[(1S)-2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-3-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98097320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).