methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate

C28H35N5O3S — CID 10006938

About methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate

methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate (PubChem CID 10006938) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
• PubChem CID: 10006938
• Molecular Formula: C28H35N5O3S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.25
• IUPAC Name: methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate
• SMILES: CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)OC)c2)N2CCN(Cc3cncs3)CC2)cc1
• InChI: InChI=1S/C28H35N5O3S/c1-4-32(5-2)27(34)22-11-9-21(10-12-22)26(23-7-6-8-24(17-23)30-28(35)36-3)33-15-13-31(14-16-33)19-25-18-29-20-37-25/h6-12,17-18,20,26H,4-5,13-16,19H2,1-3H3,(H,30,35)/t26-/m1/s1
• InChIKey: YQFXHACLUUPYTB-AREMUKBSSA-N
• XLogP: 4.71
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate?

The IUPAC name of methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate (CID 10006938) is methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate.

What is the SMILES notation for methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate?

The canonical SMILES for methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate is CCN(CC)C(=O)c1ccc([C@H](c2cccc(NC(=O)OC)c2)N2CCN(Cc3cncs3)CC2)cc1.

What is the InChIKey of methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate?

The InChIKey is YQFXHACLUUPYTB-AREMUKBSSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-4-32(5-2)27(34)22-11-9-21(10-12-22)26(23-7-6-8-24(17-23)30-28(35)36-3)33-15-13-31(14-16-33)19-25-18-29-20-37-25/h6-12,17-18,20,26H,4-5,13-16,19H2,1-3H3,(H,30,35)/t26-/m1/s1.

What are the key properties of methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate?

methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 521.69 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[(R)-[4-(diethylcarbamoyl)phenyl]-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 10006938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).