N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]propanamide

C25H29N5OS — CID 100555113

IUPACN-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)cc1C
InChIInChI=1S/C25H29N5OS/c1-6-22(31)27-20-11-10-18(13-15(20)2)30-24(19-14-16(3)29(5)17(19)4)23(28-25(30)32)21-9-7-8-12-26-21/h7-14,23-24H,6H2,1-5H3,(H,27,31)(H,28,32)/t23-,24-/m1/s1
InChIKeyLJBKYIXCLUMMLW-DNQXCXABSA-N
MW447.61 g/mol
LogP4.87
Rot. Bonds5

About N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]propanamide

N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]propanamide (PubChem CID 100555113) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]propanamide
PubChem CID100555113
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC NameN-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)cc1C
InChIInChI=1S/C25H29N5OS/c1-6-22(31)27-20-11-10-18(13-15(20)2)30-24(19-14-16(3)29(5)17(19)4)23(28-25(30)32)21-9-7-8-12-26-21/h7-14,23-24H,6H2,1-5H3,(H,27,31)(H,28,32)/t23-,24-/m1/s1
InChIKeyLJBKYIXCLUMMLW-DNQXCXABSA-N
XLogP4.87
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[2-methyl-4-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]acetamide
CID 100580075
N-[4-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 133242765
N-[4-[(4S,5R)-5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100555179
N-[4-[(4S,5R)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100555508
N-[4-[(4R,5S)-5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100556494
N-[4-[(4S,5S)-5-[1-(2-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100555991
N-[4-[(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100555854
N-[4-[(4R,5S)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100555829
N-[4-[(4S,5R)-5-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100555218
N-[4-[(4S,5R)-5-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100555257
N-[4-[5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 133242785
N-[4-[(4S,5R)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]propanamide
CID 100555661

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]propanamide?
The IUPAC name of N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]propanamide (CID 100555113) is N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]propanamide.
What is the SMILES notation for N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]propanamide?
The canonical SMILES for N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)cc1C.
What is the InChIKey of N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]propanamide?
The InChIKey is LJBKYIXCLUMMLW-DNQXCXABSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-6-22(31)27-20-11-10-18(13-15(20)2)30-24(19-14-16(3)29(5)17(19)4)23(28-25(30)32)21-9-7-8-12-26-21/h7-14,23-24H,6H2,1-5H3,(H,27,31)(H,28,32)/t23-,24-/m1/s1.
What are the key properties of N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]propanamide?
N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]propanamide has a molecular weight of 447.61 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]phenyl]propanamide is sourced from PubChem (CID 100555113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).