N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

About N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide

N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (PubChem CID 100591808) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name	N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
PubChem CID	100591808
Molecular Formula	C27H26N6O2S
Molecular Weight	498.61 g/mol
Exact Mass	498.18
IUPAC Name	N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide
SMILES	COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1NC(C)=O
InChI	InChI=1S/C27H26N6O2S/c1-18(34)30-22-15-20(10-11-24(22)35-2)33-26(25(31-27(33)36)21-8-3-4-13-29-21)23-9-6-14-32(23)17-19-7-5-12-28-16-19/h3-16,25-26H,17H2,1-2H3,(H,30,34)(H,31,36)/t25-,26+/m0/s1
InChIKey	VSJMUMUCPCDSOH-IZZNHLLZSA-N
XLogP	4.47
TPSA	84.31 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The IUPAC name of N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide (CID 100591808) is N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1NC(C)=O.

What is the InChIKey of N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

The InChIKey is VSJMUMUCPCDSOH-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-18(34)30-22-15-20(10-11-24(22)35-2)33-26(25(31-27(33)36)21-8-3-4-13-29-21)23-9-6-14-32(23)17-19-7-5-12-28-16-19/h3-16,25-26H,17H2,1-2H3,(H,30,34)(H,31,36)/t25-,26+/m0/s1.

What are the key properties of N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide?

N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide has a molecular weight of 498.61 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-[(4R,5S)-4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 100591808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).