N-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide

C27H35N3O5S — CID 54622447

IUPACN-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccncc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O
InChIInChI=1S/C27H35N3O5S/c1-19-16-30(20(2)18-31)36(33,34)26-10-9-23(21-7-5-4-6-8-21)15-24(26)35-25(19)17-29(3)27(32)22-11-13-28-14-12-22/h7,9-15,19-20,25,31H,4-6,8,16-18H2,1-3H3/t19-,20+,25-/m0/s1
InChIKeySUZDJOQKWYBDBL-DFIYOIEZSA-N
MW513.66 g/mol
LogP3.58
Rot. Bonds6

About N-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide

N-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide (PubChem CID 54622447) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is N-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide
PubChem CID54622447
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC NameN-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccncc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O
InChIInChI=1S/C27H35N3O5S/c1-19-16-30(20(2)18-31)36(33,34)26-10-9-23(21-7-5-4-6-8-21)15-24(26)35-25(19)17-29(3)27(32)22-11-13-28-14-12-22/h7,9-15,19-20,25,31H,4-6,8,16-18H2,1-3H3/t19-,20+,25-/m0/s1
InChIKeySUZDJOQKWYBDBL-DFIYOIEZSA-N
XLogP3.58
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(4R,5S)-8-(cyclopenten-1-yl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide
CID 54630672
N-[[(4S,5R)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylbenzamide
CID 54626198
N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-4-fluoro-N-methylbenzamide
CID 54618656
N-[[(4R,5S)-8-(cyclohexen-1-yl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54628996
N-[[(4R,5R)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpropanamide
CID 54625138
N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylcyclobutanecarboxamide
CID 54629122
(2R)-2-[(4S,5R)-8-(cyclohexen-1-yl)-5-[[cyclopropylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54628988
N-[[(4R,5S)-8-(cyclopenten-1-yl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide
CID 54620100
N-[[(4S,5S)-8-(cyclopenten-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-2-cyclopropyl-N-methylacetamide
CID 54629224
(2R)-2-[(4R,5R)-8-(cyclohexen-1-yl)-4-methyl-5-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-2-yl]propan-1-ol
CID 54629281
N-[[(4R,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide
CID 54629831
N-[[(4S,5S)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-[(E)-prop-1-enyl]-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide
CID 54625567

Frequently Asked Questions

What is the IUPAC name of N-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide?
The IUPAC name of N-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide (CID 54622447) is N-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide?
The canonical SMILES for N-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccncc2)Oc2cc(C3=CCCCC3)ccc2S1(=O)=O.
What is the InChIKey of N-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide?
The InChIKey is SUZDJOQKWYBDBL-DFIYOIEZSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-19-16-30(20(2)18-31)36(33,34)26-10-9-23(21-7-5-4-6-8-21)15-24(26)35-25(19)17-29(3)27(32)22-11-13-28-14-12-22/h7,9-15,19-20,25,31H,4-6,8,16-18H2,1-3H3/t19-,20+,25-/m0/s1.
What are the key properties of N-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide?
N-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide has a molecular weight of 513.66 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5R)-8-(cyclohexen-1-yl)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1λ6,2-benzoxathiazocin-5-yl]methyl]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 54622447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).