N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C29H29N5OS — CID 100707571

IUPACN-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)c1
InChIInChI=1S/C29H29N5OS/c1-20-11-12-21(2)25(18-20)31-26(35)14-17-34-28(27(32-29(34)36)24-10-6-7-15-30-24)22-13-16-33(19-22)23-8-4-3-5-9-23/h3-13,15-16,18-19,27-28H,14,17H2,1-2H3,(H,31,35)(H,32,36)/t27-,28-/m1/s1
InChIKeyWIVFUXONFCCMQR-VSGBNLITSA-N
MW495.65 g/mol
LogP5.49
Rot. Bonds7

About N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100707571) has the molecular formula C29H29N5OS and a molecular weight of 495.65 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
PubChem CID100707571
Molecular FormulaC29H29N5OS
Molecular Weight495.65 g/mol
Exact Mass495.21
IUPAC NameN-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)c1
InChIInChI=1S/C29H29N5OS/c1-20-11-12-21(2)25(18-20)31-26(35)14-17-34-28(27(32-29(34)36)24-10-6-7-15-30-24)22-13-16-33(19-22)23-8-4-3-5-9-23/h3-13,15-16,18-19,27-28H,14,17H2,1-2H3,(H,31,35)(H,32,36)/t27-,28-/m1/s1
InChIKeyWIVFUXONFCCMQR-VSGBNLITSA-N
XLogP5.49
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.49
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-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100707466
3-[(4R,5R)-5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100707490
3-[5-(1-cyclopentylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 133209227
N-(2-fluorophenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100701301
N-naphthalen-1-yl-3-[5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133197809
N-(2,5-dimethylphenyl)-3-[(4S,5S)-4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl]propanamide
CID 100701997
N-(2,5-dimethylphenyl)-3-[(4R,5R)-5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100701951
N-(2,5-dimethylphenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100702802
N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100706486
N-(2,5-dimethylphenyl)-3-[4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133209098
3-[(4R,5R)-5-[1-(3-chlorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100703100
3-[(4S,5S)-5-(5-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100702166

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100707571) is N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The InChIKey is WIVFUXONFCCMQR-VSGBNLITSA-N. The full InChI is InChI=1S/C29H29N5OS/c1-20-11-12-21(2)25(18-20)31-26(35)14-17-34-28(27(32-29(34)36)24-10-6-7-15-30-24)22-13-16-33(19-22)23-8-4-3-5-9-23/h3-13,15-16,18-19,27-28H,14,17H2,1-2H3,(H,31,35)(H,32,36)/t27-,28-/m1/s1.
What are the key properties of N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 495.65 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-3-[(4S,5R)-5-(1-phenylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100707571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).