N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

C27H29ClN4O4S — CID 17318021

About N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 17318021) has the molecular formula C27H29ClN4O4S and a molecular weight of 541.07 g/mol. Its IUPAC name is N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
• PubChem CID: 17318021
• Molecular Formula: C27H29ClN4O4S
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.16
• IUPAC Name: N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
• SMILES: CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1
• InChI: InChI=1S/C27H29ClN4O4S/c1-18(2)17-36-21-8-5-19(6-9-21)25(33)30-27(37)29-20-7-10-23(22(28)16-20)31-11-13-32(14-12-31)26(34)24-4-3-15-35-24/h3-10,15-16,18H,11-14,17H2,1-2H3,(H2,29,30,33,37)
• InChIKey: CKWNUMCBUWWQRT-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 87.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?

The IUPAC name of N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 17318021) is N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.

What is the SMILES notation for N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?

The canonical SMILES for N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1.

What is the InChIKey of N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?

The InChIKey is CKWNUMCBUWWQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4S/c1-18(2)17-36-21-8-5-19(6-9-21)25(33)30-27(37)29-20-7-10-23(22(28)16-20)31-11-13-32(14-12-31)26(34)24-4-3-15-35-24/h3-10,15-16,18H,11-14,17H2,1-2H3,(H2,29,30,33,37).

What are the key properties of N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?

N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 541.07 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17318021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).