N-[(Z)-3-(methylamino)prop-2-enimidoyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(1-propan-2-ylazetidin-3-yl)methoxy]phenyl]sulfanylpyridine-2-carboxamide

C26H32N8O2S2 — CID 163621391

IUPACN-[(Z)-3-(methylamino)prop-2-enimidoyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(1-propan-2-ylazetidin-3-yl)methoxy]phenyl]sulfanylpyridine-2-carboxamide
SMILES[H]/N=C(\C=C/NC)NC(=O)c1nc(Sc2nncn2C)ccc1Sc1ccc(OCC2CN(C(C)C)C2)cc1
InChIInChI=1S/C26H32N8O2S2/c1-17(2)34-13-18(14-34)15-36-19-5-7-20(8-6-19)37-21-9-10-23(38-26-32-29-16-33(26)4)31-24(21)25(35)30-22(27)11-12-28-3/h5-12,16-18,28H,13-15H2,1-4H3,(H2,27,30,35)/b12-11-
InChIKeyHOKHIKQJZWEZEO-QXMHVHEDSA-N
MW552.73 g/mol
LogP3.67
Rot. Bonds11

About N-[(Z)-3-(methylamino)prop-2-enimidoyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(1-propan-2-ylazetidin-3-yl)methoxy]phenyl]sulfanylpyridine-2-carboxamide

N-[(Z)-3-(methylamino)prop-2-enimidoyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(1-propan-2-ylazetidin-3-yl)methoxy]phenyl]sulfanylpyridine-2-carboxamide (PubChem CID 163621391) has the molecular formula C26H32N8O2S2 and a molecular weight of 552.73 g/mol. Its IUPAC name is N-[(Z)-3-(methylamino)prop-2-enimidoyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(1-propan-2-ylazetidin-3-yl)methoxy]phenyl]sulfanylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-3-(methylamino)prop-2-enimidoyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(1-propan-2-ylazetidin-3-yl)methoxy]phenyl]sulfanylpyridine-2-carboxamide
PubChem CID163621391
Molecular FormulaC26H32N8O2S2
Molecular Weight552.73 g/mol
Exact Mass552.21
IUPAC NameN-[(Z)-3-(methylamino)prop-2-enimidoyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(1-propan-2-ylazetidin-3-yl)methoxy]phenyl]sulfanylpyridine-2-carboxamide
SMILES[H]/N=C(\C=C/NC)NC(=O)c1nc(Sc2nncn2C)ccc1Sc1ccc(OCC2CN(C(C)C)C2)cc1
InChIInChI=1S/C26H32N8O2S2/c1-17(2)34-13-18(14-34)15-36-19-5-7-20(8-6-19)37-21-9-10-23(38-26-32-29-16-33(26)4)31-24(21)25(35)30-22(27)11-12-28-3/h5-12,16-18,28H,13-15H2,1-4H3,(H2,27,30,35)/b12-11-
InChIKeyHOKHIKQJZWEZEO-QXMHVHEDSA-N
XLogP3.67
TPSA121.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.73
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(methylamino)prop-2-enimidoyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(1-propan-2-ylazetidin-3-yl)methoxy]phenyl]sulfanylpyridine-2-carboxamide?
The IUPAC name of N-[(Z)-3-(methylamino)prop-2-enimidoyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(1-propan-2-ylazetidin-3-yl)methoxy]phenyl]sulfanylpyridine-2-carboxamide (CID 163621391) is N-[(Z)-3-(methylamino)prop-2-enimidoyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(1-propan-2-ylazetidin-3-yl)methoxy]phenyl]sulfanylpyridine-2-carboxamide.
What is the SMILES notation for N-[(Z)-3-(methylamino)prop-2-enimidoyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(1-propan-2-ylazetidin-3-yl)methoxy]phenyl]sulfanylpyridine-2-carboxamide?
The canonical SMILES for N-[(Z)-3-(methylamino)prop-2-enimidoyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(1-propan-2-ylazetidin-3-yl)methoxy]phenyl]sulfanylpyridine-2-carboxamide is [H]/N=C(\C=C/NC)NC(=O)c1nc(Sc2nncn2C)ccc1Sc1ccc(OCC2CN(C(C)C)C2)cc1.
What is the InChIKey of N-[(Z)-3-(methylamino)prop-2-enimidoyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(1-propan-2-ylazetidin-3-yl)methoxy]phenyl]sulfanylpyridine-2-carboxamide?
The InChIKey is HOKHIKQJZWEZEO-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H32N8O2S2/c1-17(2)34-13-18(14-34)15-36-19-5-7-20(8-6-19)37-21-9-10-23(38-26-32-29-16-33(26)4)31-24(21)25(35)30-22(27)11-12-28-3/h5-12,16-18,28H,13-15H2,1-4H3,(H2,27,30,35)/b12-11-.
What are the key properties of N-[(Z)-3-(methylamino)prop-2-enimidoyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(1-propan-2-ylazetidin-3-yl)methoxy]phenyl]sulfanylpyridine-2-carboxamide?
N-[(Z)-3-(methylamino)prop-2-enimidoyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(1-propan-2-ylazetidin-3-yl)methoxy]phenyl]sulfanylpyridine-2-carboxamide has a molecular weight of 552.73 g/mol, XLogP of 3.67, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(methylamino)prop-2-enimidoyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-[4-[(1-propan-2-ylazetidin-3-yl)methoxy]phenyl]sulfanylpyridine-2-carboxamide is sourced from PubChem (CID 163621391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).