N-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C25H29N5OS — CID 133209258

IUPACN-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCc1cccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccn(C(C)C)c2)c1
InChIInChI=1S/C25H29N5OS/c1-17(2)29-13-10-19(16-29)24-23(21-9-4-5-12-26-21)28-25(32)30(24)14-11-22(31)27-20-8-6-7-18(3)15-20/h4-10,12-13,15-17,23-24H,11,14H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyCJIWJWLYQDKPIX-UHFFFAOYSA-N
MW447.61 g/mol
LogP4.77
Rot. Bonds7

About N-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 133209258) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
PubChem CID133209258
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC NameN-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCc1cccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccn(C(C)C)c2)c1
InChIInChI=1S/C25H29N5OS/c1-17(2)29-13-10-19(16-29)24-23(21-9-4-5-12-26-21)28-25(32)30(24)14-11-22(31)27-20-8-6-7-18(3)15-20/h4-10,12-13,15-17,23-24H,11,14H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyCJIWJWLYQDKPIX-UHFFFAOYSA-N
XLogP4.77
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.77
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-(3-methylphenyl)-3-[(4R,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100708624
N-(4-methylphenyl)-3-[(4R,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100680382
N-(4-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208586
N-naphthalen-1-yl-3-[(4S,5R)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100727187
N-naphthalen-1-yl-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100727197
3-[(4S,5S)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
CID 100712990
N-(2-methoxyphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100714328
3-[5-(5-methylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
CID 133209126
N-(3-methylphenyl)-3-[(4S,5R)-4-pyridin-2-yl-5-[1-(pyridin-2-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100712236
3-[(4R,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
CID 100708319
3-[(4S,5R)-5-(4-bromothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
CID 100708326
N-(3-methylphenyl)-3-[(4R,5R)-5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100711527

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The IUPAC name of N-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 133209258) is N-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.
What is the SMILES notation for N-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The canonical SMILES for N-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1cccc(NC(=O)CCN2C(=S)NC(c3ccccn3)C2c2ccn(C(C)C)c2)c1.
What is the InChIKey of N-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The InChIKey is CJIWJWLYQDKPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-17(2)29-13-10-19(16-29)24-23(21-9-4-5-12-26-21)28-25(32)30(24)14-11-22(31)27-20-8-6-7-18(3)15-20/h4-10,12-13,15-17,23-24H,11,14H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of N-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
N-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 447.61 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 133209258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).