N-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyrazin-7-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

C32H49N7O6S — CID 52948093

About N-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyrazin-7-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide

N-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyrazin-7-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 52948093) has the molecular formula C32H49N7O6S and a molecular weight of 659.85 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyrazin-7-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyrazin-7-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
• PubChem CID: 52948093
• Molecular Formula: C32H49N7O6S
• Molecular Weight: 659.85 g/mol
• Exact Mass: 659.35
• IUPAC Name: N-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyrazin-7-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CC(=O)N2C(C1)SCC2C(=O)N1CCC(CN)CC1
• InChI: InChI=1S/C32H49N7O6S/c1-3-20(2)28(36-29(41)23(15-21-7-5-4-6-8-21)35-30(42)25-9-12-34-45-25)32(44)38-17-26(40)39-24(19-46-27(39)18-38)31(43)37-13-10-22(16-33)11-14-37/h9,12,20-24,27-28H,3-8,10-11,13-19,33H2,1-2H3,(H,35,42)(H,36,41)/t20-,23-,24?,27?,28-/m0/s1
• InChIKey: DHVZCPVEXQADNW-DDMDPKJZSA-N
• XLogP: 1.58
• TPSA: 171.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.85
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyrazin-7-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyrazin-7-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide (CID 52948093) is N-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyrazin-7-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyrazin-7-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyrazin-7-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CC(=O)N2C(C1)SCC2C(=O)N1CCC(CN)CC1.

What is the InChIKey of N-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyrazin-7-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

The InChIKey is DHVZCPVEXQADNW-DDMDPKJZSA-N. The full InChI is InChI=1S/C32H49N7O6S/c1-3-20(2)28(36-29(41)23(15-21-7-5-4-6-8-21)35-30(42)25-9-12-34-45-25)32(44)38-17-26(40)39-24(19-46-27(39)18-38)31(43)37-13-10-22(16-33)11-14-37/h9,12,20-24,27-28H,3-8,10-11,13-19,33H2,1-2H3,(H,35,42)(H,36,41)/t20-,23-,24?,27?,28-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyrazin-7-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide?

N-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyrazin-7-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 659.85 g/mol, XLogP of 1.58, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,3S)-1-[3-[4-(aminomethyl)piperidine-1-carbonyl]-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]thiazolo[3,2-a]pyrazin-7-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 52948093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).