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

C25H29N5O2S — CID 100714328

IUPACN-(2-methoxyphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCOc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C(C)C)c1
InChIInChI=1S/C25H29N5O2S/c1-17(2)29-14-11-18(16-29)24-23(20-9-6-7-13-26-20)28-25(33)30(24)15-12-22(31)27-19-8-4-5-10-21(19)32-3/h4-11,13-14,16-17,23-24H,12,15H2,1-3H3,(H,27,31)(H,28,33)/t23-,24+/m1/s1
InChIKeyDYPORSGSKSOWAU-RPWUZVMVSA-N
MW463.61 g/mol
LogP4.47
Rot. Bonds8

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

N-(2-methoxyphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100714328) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
PubChem CID100714328
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC NameN-(2-methoxyphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESCOc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C(C)C)c1
InChIInChI=1S/C25H29N5O2S/c1-17(2)29-14-11-18(16-29)24-23(20-9-6-7-13-26-20)28-25(33)30(24)15-12-22(31)27-19-8-4-5-10-21(19)32-3/h4-11,13-14,16-17,23-24H,12,15H2,1-3H3,(H,27,31)(H,28,33)/t23-,24+/m1/s1
InChIKeyDYPORSGSKSOWAU-RPWUZVMVSA-N
XLogP4.47
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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-(2-methoxyphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100717448
3-[5-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 133209460
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
3-[(4S,5S)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 100719251
N-(3-methylphenyl)-3-[5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133209258
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-(2-methoxyphenyl)-3-[(4R,5S)-5-(5-methyl-1H-pyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100719450
3-[(4S,5R)-5-(2,5-dimethyl-1H-pyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 100714236
3-[(4R,5S)-5-(5-chlorothiophen-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 100713943

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The IUPAC name of N-(2-methoxyphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100714328) is N-(2-methoxyphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.
What is the SMILES notation for N-(2-methoxyphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The canonical SMILES for N-(2-methoxyphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C(C)C)c1.
What is the InChIKey of N-(2-methoxyphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
The InChIKey is DYPORSGSKSOWAU-RPWUZVMVSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-17(2)29-14-11-18(16-29)24-23(20-9-6-7-13-26-20)28-25(33)30(24)15-12-22(31)27-19-8-4-5-10-21(19)32-3/h4-11,13-14,16-17,23-24H,12,15H2,1-3H3,(H,27,31)(H,28,33)/t23-,24+/m1/s1.
What are the key properties of N-(2-methoxyphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?
N-(2-methoxyphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 463.61 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3-[(4S,5S)-5-(1-propan-2-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100714328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).