N-[3-[2-[1-[(2-methylphenyl)sulfinylcarbamoylamino]-2-phenylethyl]imidazol-1-yl]phenyl]butanamide

C29H31N5O3S — CID 145032550

IUPACN-[3-[2-[1-[(2-methylphenyl)sulfinylcarbamoylamino]-2-phenylethyl]imidazol-1-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-n2ccnc2C(Cc2ccccc2)NC(=O)NS(=O)c2ccccc2C)c1
InChIInChI=1S/C29H31N5O3S/c1-3-10-27(35)31-23-14-9-15-24(20-23)34-18-17-30-28(34)25(19-22-12-5-4-6-13-22)32-29(36)33-38(37)26-16-8-7-11-21(26)2/h4-9,11-18,20,25H,3,10,19H2,1-2H3,(H,31,35)(H2,32,33,36)
InChIKeyXZESHPOMUVCDHO-UHFFFAOYSA-N
MW529.67 g/mol
LogP5.23
Rot. Bonds10

About N-[3-[2-[1-[(2-methylphenyl)sulfinylcarbamoylamino]-2-phenylethyl]imidazol-1-yl]phenyl]butanamide

N-[3-[2-[1-[(2-methylphenyl)sulfinylcarbamoylamino]-2-phenylethyl]imidazol-1-yl]phenyl]butanamide (PubChem CID 145032550) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[3-[2-[1-[(2-methylphenyl)sulfinylcarbamoylamino]-2-phenylethyl]imidazol-1-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[2-[1-[(2-methylphenyl)sulfinylcarbamoylamino]-2-phenylethyl]imidazol-1-yl]phenyl]butanamide
PubChem CID145032550
Molecular FormulaC29H31N5O3S
Molecular Weight529.67 g/mol
Exact Mass529.21
IUPAC NameN-[3-[2-[1-[(2-methylphenyl)sulfinylcarbamoylamino]-2-phenylethyl]imidazol-1-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-n2ccnc2C(Cc2ccccc2)NC(=O)NS(=O)c2ccccc2C)c1
InChIInChI=1S/C29H31N5O3S/c1-3-10-27(35)31-23-14-9-15-24(20-23)34-18-17-30-28(34)25(19-22-12-5-4-6-13-22)32-29(36)33-38(37)26-16-8-7-11-21(26)2/h4-9,11-18,20,25H,3,10,19H2,1-2H3,(H,31,35)(H2,32,33,36)
InChIKeyXZESHPOMUVCDHO-UHFFFAOYSA-N
XLogP5.23
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[1-(2-methoxyphenyl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfinylurea
CID 145032611
1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-[3-(2-oxopentyl)phenyl]imidazol-2-yl]-2-phenylethyl]urea
CID 149053875
1-[(1S)-1-[1-(3-methoxyphenyl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950919
[(1S)-1-[1-(3-methylphenyl)imidazol-2-yl]-3-phenylpropyl]urea
CID 145032499
1-[1-[1-(1,3-benzothiazol-5-yl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950695
1-[(1S)-1-[1-(4-methoxyphenyl)imidazol-2-yl]-2-phenylethyl]-3-(2-methylphenyl)sulfonylurea
CID 118950753
1-(2-methylphenyl)sulfonyl-3-[(1S)-1-[1-(4-nitrophenyl)imidazol-2-yl]-2-phenylethyl]urea
CID 118951002
N-[3-(2-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)phenyl]butanamide
CID 8606946
3-methyl-2-[(2-phenylacetyl)amino]-N-(3-pyrazol-1-ylphenyl)butanamide
CID 55766078
N-[3-[(3-acetamido-3-phenylpropanoyl)amino]phenyl]butanamide
CID 87026147
N-methyl-1-(1-methylimidazol-2-yl)-2-phenylethanamine
CID 63976862
3-(2-methyl-4-oxoquinazolin-3-yl)-N-[4-(2-propan-2-ylimidazol-1-yl)phenyl]propanamide
CID 46969878

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[1-[(2-methylphenyl)sulfinylcarbamoylamino]-2-phenylethyl]imidazol-1-yl]phenyl]butanamide?
The IUPAC name of N-[3-[2-[1-[(2-methylphenyl)sulfinylcarbamoylamino]-2-phenylethyl]imidazol-1-yl]phenyl]butanamide (CID 145032550) is N-[3-[2-[1-[(2-methylphenyl)sulfinylcarbamoylamino]-2-phenylethyl]imidazol-1-yl]phenyl]butanamide.
What is the SMILES notation for N-[3-[2-[1-[(2-methylphenyl)sulfinylcarbamoylamino]-2-phenylethyl]imidazol-1-yl]phenyl]butanamide?
The canonical SMILES for N-[3-[2-[1-[(2-methylphenyl)sulfinylcarbamoylamino]-2-phenylethyl]imidazol-1-yl]phenyl]butanamide is CCCC(=O)Nc1cccc(-n2ccnc2C(Cc2ccccc2)NC(=O)NS(=O)c2ccccc2C)c1.
What is the InChIKey of N-[3-[2-[1-[(2-methylphenyl)sulfinylcarbamoylamino]-2-phenylethyl]imidazol-1-yl]phenyl]butanamide?
The InChIKey is XZESHPOMUVCDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-3-10-27(35)31-23-14-9-15-24(20-23)34-18-17-30-28(34)25(19-22-12-5-4-6-13-22)32-29(36)33-38(37)26-16-8-7-11-21(26)2/h4-9,11-18,20,25H,3,10,19H2,1-2H3,(H,31,35)(H2,32,33,36).
What are the key properties of N-[3-[2-[1-[(2-methylphenyl)sulfinylcarbamoylamino]-2-phenylethyl]imidazol-1-yl]phenyl]butanamide?
N-[3-[2-[1-[(2-methylphenyl)sulfinylcarbamoylamino]-2-phenylethyl]imidazol-1-yl]phenyl]butanamide has a molecular weight of 529.67 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[1-[(2-methylphenyl)sulfinylcarbamoylamino]-2-phenylethyl]imidazol-1-yl]phenyl]butanamide is sourced from PubChem (CID 145032550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).