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

C25H29N5OS — CID 100721711

IUPACN-(2-methylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide
SMILESCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(C)c1C
InChIInChI=1S/C25H29N5OS/c1-16-9-5-6-10-20(16)27-22(31)12-14-30-24(19-15-17(2)29(4)18(19)3)23(28-25(30)32)21-11-7-8-13-26-21/h5-11,13,15,23-24H,12,14H2,1-4H3,(H,27,31)(H,28,32)/t23-,24+/m1/s1
InChIKeyLLHADYCLIQDMRQ-RPWUZVMVSA-N
MW447.61 g/mol
LogP4.35
Rot. Bonds6

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

N-(2-methylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide (PubChem CID 100721711) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is N-(2-methylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide
PubChem CID100721711
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC NameN-(2-methylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide
SMILESCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(C)c1C
InChIInChI=1S/C25H29N5OS/c1-16-9-5-6-10-20(16)27-22(31)12-14-30-24(19-15-17(2)29(4)18(19)3)23(28-25(30)32)21-11-7-8-13-26-21/h5-11,13,15,23-24H,12,14H2,1-4H3,(H,27,31)(H,28,32)/t23-,24+/m1/s1
InChIKeyLLHADYCLIQDMRQ-RPWUZVMVSA-N
XLogP4.35
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.35
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

N-(2-ethylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide
CID 100673805
N-phenyl-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide
CID 100666821
3-[(4S,5S)-5-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100722134
3-[5-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 133209648
3-[(4R,5R)-5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100722111
3-[(4S,5R)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100722359
3-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 133209646
3-[(4R,5R)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100720940
3-[(4R,5R)-5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 100722875
N-(2-methylphenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100725964
methyl 3-[2,5-dimethyl-3-[(4S,5R)-3-[3-(2-methylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100726124
3-[5-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-ethylphenyl)propanamide
CID 133218411

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide?
The IUPAC name of N-(2-methylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide (CID 100721711) is N-(2-methylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide.
What is the SMILES notation for N-(2-methylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide?
The canonical SMILES for N-(2-methylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide is Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(C)c1C.
What is the InChIKey of N-(2-methylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide?
The InChIKey is LLHADYCLIQDMRQ-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-16-9-5-6-10-20(16)27-22(31)12-14-30-24(19-15-17(2)29(4)18(19)3)23(28-25(30)32)21-11-7-8-13-26-21/h5-11,13,15,23-24H,12,14H2,1-4H3,(H,27,31)(H,28,32)/t23-,24+/m1/s1.
What are the key properties of N-(2-methylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide?
N-(2-methylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide has a molecular weight of 447.61 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-(1,2,5-trimethylpyrrol-3-yl)imidazolidin-1-yl]propanamide is sourced from PubChem (CID 100721711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).