4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide

C21H24ClN3OS — CID 166873108

IUPAC4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide
SMILESCCCCNc1ccc(C(=O)NC2NC(C)=C(Cl)S2)c(-c2ccccc2)c1
InChIInChI=1S/C21H24ClN3OS/c1-3-4-12-23-16-10-11-17(18(13-16)15-8-6-5-7-9-15)20(26)25-21-24-14(2)19(22)27-21/h5-11,13,21,23-24H,3-4,12H2,1-2H3,(H,25,26)
InChIKeyLVHMRYWJCPYCRX-UHFFFAOYSA-N
MW401.96 g/mol
LogP5.34
Rot. Bonds7

About 4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide

4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide (PubChem CID 166873108) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is 4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide.

Molecular Properties

Compound Name4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide
PubChem CID166873108
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC Name4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide
SMILESCCCCNc1ccc(C(=O)NC2NC(C)=C(Cl)S2)c(-c2ccccc2)c1
InChIInChI=1S/C21H24ClN3OS/c1-3-4-12-23-16-10-11-17(18(13-16)15-8-6-5-7-9-15)20(26)25-21-24-14(2)19(22)27-21/h5-11,13,21,23-24H,3-4,12H2,1-2H3,(H,25,26)
InChIKeyLVHMRYWJCPYCRX-UHFFFAOYSA-N
XLogP5.34
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.96
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide?
The IUPAC name of 4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide (CID 166873108) is 4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide.
What is the SMILES notation for 4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide?
The canonical SMILES for 4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide is CCCCNc1ccc(C(=O)NC2NC(C)=C(Cl)S2)c(-c2ccccc2)c1.
What is the InChIKey of 4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide?
The InChIKey is LVHMRYWJCPYCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS/c1-3-4-12-23-16-10-11-17(18(13-16)15-8-6-5-7-9-15)20(26)25-21-24-14(2)19(22)27-21/h5-11,13,21,23-24H,3-4,12H2,1-2H3,(H,25,26).
What are the key properties of 4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide?
4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide has a molecular weight of 401.96 g/mol, XLogP of 5.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-N-(5-chloro-4-methyl-2,3-dihydro-1,3-thiazol-2-yl)-2-phenylbenzamide is sourced from PubChem (CID 166873108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).