1-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2-oxoazepan-3-yl)urea

C18H21ClN4O2S — CID 167959119

About 1-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2-oxoazepan-3-yl)urea

1-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2-oxoazepan-3-yl)urea (PubChem CID 167959119) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is 1-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2-oxoazepan-3-yl)urea.

Molecular Properties

• Compound Name: 1-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2-oxoazepan-3-yl)urea
• PubChem CID: 167959119
• Molecular Formula: C18H21ClN4O2S
• Molecular Weight: 392.91 g/mol
• Exact Mass: 392.11
• IUPAC Name: 1-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2-oxoazepan-3-yl)urea
• SMILES: Cc1nc(NC(=O)NC2CCCCNC2=O)sc1Cc1cccc(Cl)c1
• InChI: InChI=1S/C18H21ClN4O2S/c1-11-15(10-12-5-4-6-13(19)9-12)26-18(21-11)23-17(25)22-14-7-2-3-8-20-16(14)24/h4-6,9,14H,2-3,7-8,10H2,1H3,(H,20,24)(H2,21,22,23,25)
• InChIKey: VXFJMAPBMCAOLP-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.91
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2-oxoazepan-3-yl)urea?

The IUPAC name of 1-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2-oxoazepan-3-yl)urea (CID 167959119) is 1-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2-oxoazepan-3-yl)urea.

What is the SMILES notation for 1-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2-oxoazepan-3-yl)urea?

The canonical SMILES for 1-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2-oxoazepan-3-yl)urea is Cc1nc(NC(=O)NC2CCCCNC2=O)sc1Cc1cccc(Cl)c1.

What is the InChIKey of 1-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2-oxoazepan-3-yl)urea?

The InChIKey is VXFJMAPBMCAOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c1-11-15(10-12-5-4-6-13(19)9-12)26-18(21-11)23-17(25)22-14-7-2-3-8-20-16(14)24/h4-6,9,14H,2-3,7-8,10H2,1H3,(H,20,24)(H2,21,22,23,25).

What are the key properties of 1-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2-oxoazepan-3-yl)urea?

1-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2-oxoazepan-3-yl)urea has a molecular weight of 392.91 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-3-(2-oxoazepan-3-yl)urea is sourced from PubChem (CID 167959119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).