N-[2-methoxy-4-[(4S,5S)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide

About N-[2-methoxy-4-[(4S,5S)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide

N-[2-methoxy-4-[(4S,5S)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (PubChem CID 100563957) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is N-[2-methoxy-4-[(4S,5S)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

Molecular Properties

Compound Name	N-[2-methoxy-4-[(4S,5S)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
PubChem CID	100563957
Molecular Formula	C29H29N5O3S
Molecular Weight	527.65 g/mol
Exact Mass	527.20
IUPAC Name	N-[2-methoxy-4-[(4S,5S)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide
SMILES	CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(OC)cc2)cc1OC
InChI	InChI=1S/C29H29N5O3S/c1-4-26(35)31-22-15-12-20(18-25(22)37-3)34-28(27(32-29(34)38)23-8-5-6-16-30-23)24-9-7-17-33(24)19-10-13-21(36-2)14-11-19/h5-18,27-28H,4H2,1-3H3,(H,31,35)(H,32,38)/t27-,28-/m1/s1
InChIKey	JOGWRLVYBYONHO-VSGBNLITSA-N
XLogP	5.42
TPSA	80.65 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	5.42
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-4-[(4S,5S)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide?

The IUPAC name of N-[2-methoxy-4-[(4S,5S)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide (CID 100563957) is N-[2-methoxy-4-[(4S,5S)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide.

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

The canonical SMILES for N-[2-methoxy-4-[(4S,5S)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(OC)cc2)cc1OC.

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

The InChIKey is JOGWRLVYBYONHO-VSGBNLITSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-4-26(35)31-22-15-12-20(18-25(22)37-3)34-28(27(32-29(34)38)23-8-5-6-16-30-23)24-9-7-17-33(24)19-10-13-21(36-2)14-11-19/h5-18,27-28H,4H2,1-3H3,(H,31,35)(H,32,38)/t27-,28-/m1/s1.

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

N-[2-methoxy-4-[(4S,5S)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide has a molecular weight of 527.65 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-4-[(4S,5S)-5-[1-(4-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]propanamide is sourced from PubChem (CID 100563957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).