N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(3R)-3-hydroxypiperidine-1-carbonyl]pyridine-2-carboxamide

About N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(3R)-3-hydroxypiperidine-1-carbonyl]pyridine-2-carboxamide

N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(3R)-3-hydroxypiperidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 139360581) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(3R)-3-hydroxypiperidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name	N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(3R)-3-hydroxypiperidine-1-carbonyl]pyridine-2-carboxamide
PubChem CID	139360581
Molecular Formula	C22H25N7O3S
Molecular Weight	467.56 g/mol
Exact Mass	467.17
IUPAC Name	N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(3R)-3-hydroxypiperidine-1-carbonyl]pyridine-2-carboxamide
SMILES	Cn1cnnc1S[C@@H](N)c1cccc(NC(=O)c2cc(C(=O)N3CCC[C@@H](O)C3)ccn2)c1
InChI	InChI=1S/C22H25N7O3S/c1-28-13-25-27-22(28)33-19(23)14-4-2-5-16(10-14)26-20(31)18-11-15(7-8-24-18)21(32)29-9-3-6-17(30)12-29/h2,4-5,7-8,10-11,13,17,19,30H,3,6,9,12,23H2,1H3,(H,26,31)/t17-,19-/m1/s1
InChIKey	CNZIGDRVLDVCNN-IEBWSBKVSA-N
XLogP	1.81
TPSA	139.26 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(3R)-3-hydroxypiperidine-1-carbonyl]pyridine-2-carboxamide?

The IUPAC name of N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(3R)-3-hydroxypiperidine-1-carbonyl]pyridine-2-carboxamide (CID 139360581) is N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(3R)-3-hydroxypiperidine-1-carbonyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(3R)-3-hydroxypiperidine-1-carbonyl]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(3R)-3-hydroxypiperidine-1-carbonyl]pyridine-2-carboxamide is Cn1cnnc1S[C@@H](N)c1cccc(NC(=O)c2cc(C(=O)N3CCC[C@@H](O)C3)ccn2)c1.

What is the InChIKey of N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(3R)-3-hydroxypiperidine-1-carbonyl]pyridine-2-carboxamide?

The InChIKey is CNZIGDRVLDVCNN-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-28-13-25-27-22(28)33-19(23)14-4-2-5-16(10-14)26-20(31)18-11-15(7-8-24-18)21(32)29-9-3-6-17(30)12-29/h2,4-5,7-8,10-11,13,17,19,30H,3,6,9,12,23H2,1H3,(H,26,31)/t17-,19-/m1/s1.

What are the key properties of N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(3R)-3-hydroxypiperidine-1-carbonyl]pyridine-2-carboxamide?

N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(3R)-3-hydroxypiperidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 467.56 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(R)-amino-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl]phenyl]-4-[(3R)-3-hydroxypiperidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 139360581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).