2-chloro-N-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide

C20H18ClN3O2S — CID 2484808

IUPAC2-chloro-N-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
SMILESCc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccccc3Cl)n2)cc1
InChIInChI=1S/C20H18ClN3O2S/c1-13-6-8-14(9-7-13)17-12-27-20(23-17)24-18(25)10-11-22-19(26)15-4-2-3-5-16(15)21/h2-9,12H,10-11H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyNGGYONVQLLCAIT-UHFFFAOYSA-N
MW399.90 g/mol
LogP4.53
Rot. Bonds6

About 2-chloro-N-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide

2-chloro-N-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide (PubChem CID 2484808) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 2-chloro-N-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
PubChem CID2484808
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name2-chloro-N-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
SMILESCc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccccc3Cl)n2)cc1
InChIInChI=1S/C20H18ClN3O2S/c1-13-6-8-14(9-7-13)17-12-27-20(23-17)24-18(25)10-11-22-19(26)15-4-2-3-5-16(15)21/h2-9,12H,10-11H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyNGGYONVQLLCAIT-UHFFFAOYSA-N
XLogP4.53
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide (CID 2484808) is 2-chloro-N-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide is Cc1ccc(-c2csc(NC(=O)CCNC(=O)c3ccccc3Cl)n2)cc1.
What is the InChIKey of 2-chloro-N-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide?
The InChIKey is NGGYONVQLLCAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-13-6-8-14(9-7-13)17-12-27-20(23-17)24-18(25)10-11-22-19(26)15-4-2-3-5-16(15)21/h2-9,12H,10-11H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of 2-chloro-N-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide?
2-chloro-N-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 399.90 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 2484808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).