2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C18H23ClN4O2S — CID 55683549

IUPAC2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)NC(C)Cn1ccnc1
InChIInChI=1S/C18H23ClN4O2S/c1-13(11-23-9-8-20-12-23)21-18(25)16(7-10-26-2)22-17(24)14-5-3-4-6-15(14)19/h3-6,8-9,12-13,16H,7,10-11H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyRZCHHTMJWIZHCX-UHFFFAOYSA-N
MW394.93 g/mol
LogP2.59
Rot. Bonds9

About 2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55683549) has the molecular formula C18H23ClN4O2S and a molecular weight of 394.93 g/mol. Its IUPAC name is 2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55683549
Molecular FormulaC18H23ClN4O2S
Molecular Weight394.93 g/mol
Exact Mass394.12
IUPAC Name2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)NC(C)Cn1ccnc1
InChIInChI=1S/C18H23ClN4O2S/c1-13(11-23-9-8-20-12-23)21-18(25)16(7-10-26-2)22-17(24)14-5-3-4-6-15(14)19/h3-6,8-9,12-13,16H,7,10-11H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyRZCHHTMJWIZHCX-UHFFFAOYSA-N
XLogP2.59
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1-[(2-methyl-3-pyrazol-1-ylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55733989
2-fluoro-N-[(2S)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 93422582
2-fluoro-N-[(2R)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 93422583
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(pyrazol-1-ylmethyl)anilino]butan-2-yl]benzamide
CID 55971072
2-chloro-N-[1-[[(2R)-2-(ethylamino)propyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 120653175
2-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973515
2,5-dichloro-N-(1-imidazol-1-ylpropan-2-yl)pyridine-4-carboxamide
CID 114917693
2-chloro-N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55343331
N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 26636597
2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
CID 24978832
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]butan-2-yl]benzamide
CID 55727911
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]butan-2-yl]benzamide
CID 46447705

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55683549) is 2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)NC(C)Cn1ccnc1.
What is the InChIKey of 2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is RZCHHTMJWIZHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2S/c1-13(11-23-9-8-20-12-23)21-18(25)16(7-10-26-2)22-17(24)14-5-3-4-6-15(14)19/h3-6,8-9,12-13,16H,7,10-11H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of 2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 394.93 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(1-imidazol-1-ylpropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55683549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).