(3S)-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide

C21H21N5O2S — CID 125434169

IUPAC(3S)-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
SMILESCOCc1nc(-c2cccc(NC(=O)C[C@@H](c3ccsc3)n3cccc3)c2)n[nH]1
InChIInChI=1S/C21H21N5O2S/c1-28-13-19-23-21(25-24-19)15-5-4-6-17(11-15)22-20(27)12-18(16-7-10-29-14-16)26-8-2-3-9-26/h2-11,14,18H,12-13H2,1H3,(H,22,27)(H,23,24,25)/t18-/m0/s1
InChIKeyOYDIASOFBHGGDO-SFHVURJKSA-N
MW407.50 g/mol
LogP4.10
Rot. Bonds8

About (3S)-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide

(3S)-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide (PubChem CID 125434169) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is (3S)-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide.

Molecular Properties

Compound Name(3S)-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
PubChem CID125434169
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name(3S)-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
SMILESCOCc1nc(-c2cccc(NC(=O)C[C@@H](c3ccsc3)n3cccc3)c2)n[nH]1
InChIInChI=1S/C21H21N5O2S/c1-28-13-19-23-21(25-24-19)15-5-4-6-17(11-15)22-20(27)12-18(16-7-10-29-14-16)26-8-2-3-9-26/h2-11,14,18H,12-13H2,1H3,(H,22,27)(H,23,24,25)/t18-/m0/s1
InChIKeyOYDIASOFBHGGDO-SFHVURJKSA-N
XLogP4.10
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methoxy-3-pyridinyl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128962816
N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrimidin-2-ylamino)propanamide
CID 71708029
N-(1-methylindol-5-yl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 121240660
(3R)-N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125434027
N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(1-methylindol-3-yl)acetamide
CID 91638996
N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-methylindole-2-carboxamide
CID 71709227
(3R)-N-pyridin-2-yl-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125124241
(3R)-N-(1H-imidazol-2-yl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125431879
2-methoxy-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60911506
N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128963508
N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
CID 91822355
(3R)-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125123544

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The IUPAC name of (3S)-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide (CID 125434169) is (3S)-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide.
What is the SMILES notation for (3S)-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The canonical SMILES for (3S)-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide is COCc1nc(-c2cccc(NC(=O)C[C@@H](c3ccsc3)n3cccc3)c2)n[nH]1.
What is the InChIKey of (3S)-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
The InChIKey is OYDIASOFBHGGDO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-28-13-19-23-21(25-24-19)15-5-4-6-17(11-15)22-20(27)12-18(16-7-10-29-14-16)26-8-2-3-9-26/h2-11,14,18H,12-13H2,1H3,(H,22,27)(H,23,24,25)/t18-/m0/s1.
What are the key properties of (3S)-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide?
(3S)-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide has a molecular weight of 407.50 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide is sourced from PubChem (CID 125434169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).