N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide;sulfane

C23H25N3O3S — CID 158402321

IUPACN-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide;sulfane
SMILESCc1cc(-c2ccc3c(c2)[C@@H](NC(=O)c2cccnc2)[C@H](O)C(C)(C)O3)ccn1.S
InChIInChI=1S/C23H23N3O3.H2S/c1-14-11-16(8-10-25-14)15-6-7-19-18(12-15)20(21(27)23(2,3)29-19)26-22(28)17-5-4-9-24-13-17;/h4-13,20-21,27H,1-3H3,(H,26,28);1H2/t20-,21+;/m1./s1
InChIKeyGYGHOPAXZQRCQJ-BHDTVMLSSA-N
MW423.54 g/mol
LogP3.57
Rot. Bonds3

About N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide;sulfane

N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide;sulfane (PubChem CID 158402321) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide;sulfane
PubChem CID158402321
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC NameN-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide;sulfane
SMILESCc1cc(-c2ccc3c(c2)[C@@H](NC(=O)c2cccnc2)[C@H](O)C(C)(C)O3)ccn1.S
InChIInChI=1S/C23H23N3O3.H2S/c1-14-11-16(8-10-25-14)15-6-7-19-18(12-15)20(21(27)23(2,3)29-19)26-22(28)17-5-4-9-24-13-17;/h4-13,20-21,27H,1-3H3,(H,26,28);1H2/t20-,21+;/m1./s1
InChIKeyGYGHOPAXZQRCQJ-BHDTVMLSSA-N
XLogP3.57
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide
CID 54023580
N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)pyridine-3-carboxamide
CID 133231370
4-fluoro-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-c]pyridin-4-yl]benzamide
CID 70106182
4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-c]pyridin-4-yl)benzamide
CID 70106179
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 67556249
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 54279366
4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 70105106
N-[(1R,2R)-7-cyano-2-hydroxy-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]pyridine-3-carboxamide
CID 14957766
(2-methyl-4-pyridinyl)-pyridin-3-ylmethanone
CID 106754556
[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate
CID 18645536
N-cyclopentylpyridine-3-carboxamide
CID 805532
N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]pyridine-3-carboxamide
CID 100628157

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide;sulfane?
The IUPAC name of N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide;sulfane (CID 158402321) is N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide;sulfane.
What is the SMILES notation for N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide;sulfane?
The canonical SMILES for N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide;sulfane is Cc1cc(-c2ccc3c(c2)[C@@H](NC(=O)c2cccnc2)[C@H](O)C(C)(C)O3)ccn1.S.
What is the InChIKey of N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide;sulfane?
The InChIKey is GYGHOPAXZQRCQJ-BHDTVMLSSA-N. The full InChI is InChI=1S/C23H23N3O3.H2S/c1-14-11-16(8-10-25-14)15-6-7-19-18(12-15)20(21(27)23(2,3)29-19)26-22(28)17-5-4-9-24-13-17;/h4-13,20-21,27H,1-3H3,(H,26,28);1H2/t20-,21+;/m1./s1.
What are the key properties of N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide;sulfane?
N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide;sulfane has a molecular weight of 423.54 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydrochromen-4-yl]pyridine-3-carboxamide;sulfane is sourced from PubChem (CID 158402321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).