(3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane

C22H27N3O5S — CID 157382059

IUPAC(3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
SMILESCc1ccc([C@H]2COc3cc(C(=O)NO)ccc3CN2C(=O)N2CCOCC2)cc1.S
InChIInChI=1S/C22H25N3O5.H2S/c1-15-2-4-16(5-3-15)19-14-30-20-12-17(21(26)23-28)6-7-18(20)13-25(19)22(27)24-8-10-29-11-9-24;/h2-7,12,19,28H,8-11,13-14H2,1H3,(H,23,26);1H2/t19-;/m1./s1
InChIKeyBKZPACMGVWOXRH-FSRHSHDFSA-N
MW445.54 g/mol
LogP2.61
Rot. Bonds2

About (3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane

(3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane (PubChem CID 157382059) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is (3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane.

Molecular Properties

Compound Name(3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
PubChem CID157382059
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name(3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
SMILESCc1ccc([C@H]2COc3cc(C(=O)NO)ccc3CN2C(=O)N2CCOCC2)cc1.S
InChIInChI=1S/C22H25N3O5.H2S/c1-15-2-4-16(5-3-15)19-14-30-20-12-17(21(26)23-28)6-7-18(20)13-25(19)22(27)24-8-10-29-11-9-24;/h2-7,12,19,28H,8-11,13-14H2,1H3,(H,23,26);1H2/t19-;/m1./s1
InChIKeyBKZPACMGVWOXRH-FSRHSHDFSA-N
XLogP2.61
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437746
(3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437661
(3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437648
(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437905
(3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437776
N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437777
4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438186
3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122439455
8-N-hydroxy-4-N,4-N-dimethyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122437745
(3S)-8-N-hydroxy-4-N,4-N-dimethyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122437741
(3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
CID 159137681
(3S)-8-N-hydroxy-3-methyl-4-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide;sulfane
CID 161487776

Frequently Asked Questions

What is the IUPAC name of (3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane?
The IUPAC name of (3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane (CID 157382059) is (3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane.
What is the SMILES notation for (3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane?
The canonical SMILES for (3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane is Cc1ccc([C@H]2COc3cc(C(=O)NO)ccc3CN2C(=O)N2CCOCC2)cc1.S.
What is the InChIKey of (3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane?
The InChIKey is BKZPACMGVWOXRH-FSRHSHDFSA-N. The full InChI is InChI=1S/C22H25N3O5.H2S/c1-15-2-4-16(5-3-15)19-14-30-20-12-17(21(26)23-28)6-7-18(20)13-25(19)22(27)24-8-10-29-11-9-24;/h2-7,12,19,28H,8-11,13-14H2,1H3,(H,23,26);1H2/t19-;/m1./s1.
What are the key properties of (3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane?
(3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane has a molecular weight of 445.54 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane is sourced from PubChem (CID 157382059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).