N-hydroxy-4-[(E)-2-[(3-methoxyphenyl)sulfanylmethyl]-3-(quinolin-3-ylamino)prop-1-enyl]benzamide

C27H25N3O3S — CID 11684264

IUPACN-hydroxy-4-[(E)-2-[(3-methoxyphenyl)sulfanylmethyl]-3-(quinolin-3-ylamino)prop-1-enyl]benzamide
SMILESCOc1cccc(SC/C(=C/c2ccc(C(=O)NO)cc2)CNc2cnc3ccccc3c2)c1
InChIInChI=1S/C27H25N3O3S/c1-33-24-6-4-7-25(15-24)34-18-20(13-19-9-11-21(12-10-19)27(31)30-32)16-28-23-14-22-5-2-3-8-26(22)29-17-23/h2-15,17,28,32H,16,18H2,1H3,(H,30,31)/b20-13+
InChIKeyCGKHNRRXUMMVOQ-DEDYPNTBSA-N
MW471.58 g/mol
LogP5.65
Rot. Bonds9

About N-hydroxy-4-[(E)-2-[(3-methoxyphenyl)sulfanylmethyl]-3-(quinolin-3-ylamino)prop-1-enyl]benzamide

N-hydroxy-4-[(E)-2-[(3-methoxyphenyl)sulfanylmethyl]-3-(quinolin-3-ylamino)prop-1-enyl]benzamide (PubChem CID 11684264) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-hydroxy-4-[(E)-2-[(3-methoxyphenyl)sulfanylmethyl]-3-(quinolin-3-ylamino)prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[(E)-2-[(3-methoxyphenyl)sulfanylmethyl]-3-(quinolin-3-ylamino)prop-1-enyl]benzamide
PubChem CID11684264
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC NameN-hydroxy-4-[(E)-2-[(3-methoxyphenyl)sulfanylmethyl]-3-(quinolin-3-ylamino)prop-1-enyl]benzamide
SMILESCOc1cccc(SC/C(=C/c2ccc(C(=O)NO)cc2)CNc2cnc3ccccc3c2)c1
InChIInChI=1S/C27H25N3O3S/c1-33-24-6-4-7-25(15-24)34-18-20(13-19-9-11-21(12-10-19)27(31)30-32)16-28-23-14-22-5-2-3-8-26(22)29-17-23/h2-15,17,28,32H,16,18H2,1H3,(H,30,31)/b20-13+
InChIKeyCGKHNRRXUMMVOQ-DEDYPNTBSA-N
XLogP5.65
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-4-[(E)-2-(naphthalen-1-yloxymethyl)-3-(quinolin-3-ylamino)prop-1-enyl]benzamide
CID 11540152
N-hydroxy-4-[2-[(4-phenylmethoxyphenoxy)methyl]-3-(quinolin-3-ylamino)prop-1-enyl]benzamide
CID 73036878
N-hydroxy-4-[(Z)-4-naphthalen-1-yloxy-2-[(pyridin-3-ylamino)methyl]but-1-enyl]benzamide
CID 11633550
4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]-N-hydroxybenzamide
CID 11642114
4-(methoxymethyl)-N-quinolin-3-ylbenzamide
CID 18153378
N-[(Z)-1-(4-chlorophenyl)-3-[3-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305996
1-(3,5-dimethoxyphenyl)-3-quinolin-3-ylurea
CID 16645779
3-methoxy-4-prop-2-enoxy-N-quinolin-3-ylbenzamide
CID 29330284
methyl 2-[3-[[(E)-2-benzamido-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300494
N-hydroxy-4-[(E)-2-[(2-methoxyethylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzamide
CID 87225914
(E)-1-(4-methoxyphenyl)-3-quinolin-3-ylprop-2-en-1-one
CID 10935131
4-[(3-methoxyphenyl)sulfanylmethyl]-N-phenylbenzamide
CID 35042620

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[(E)-2-[(3-methoxyphenyl)sulfanylmethyl]-3-(quinolin-3-ylamino)prop-1-enyl]benzamide?
The IUPAC name of N-hydroxy-4-[(E)-2-[(3-methoxyphenyl)sulfanylmethyl]-3-(quinolin-3-ylamino)prop-1-enyl]benzamide (CID 11684264) is N-hydroxy-4-[(E)-2-[(3-methoxyphenyl)sulfanylmethyl]-3-(quinolin-3-ylamino)prop-1-enyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[(E)-2-[(3-methoxyphenyl)sulfanylmethyl]-3-(quinolin-3-ylamino)prop-1-enyl]benzamide?
The canonical SMILES for N-hydroxy-4-[(E)-2-[(3-methoxyphenyl)sulfanylmethyl]-3-(quinolin-3-ylamino)prop-1-enyl]benzamide is COc1cccc(SC/C(=C/c2ccc(C(=O)NO)cc2)CNc2cnc3ccccc3c2)c1.
What is the InChIKey of N-hydroxy-4-[(E)-2-[(3-methoxyphenyl)sulfanylmethyl]-3-(quinolin-3-ylamino)prop-1-enyl]benzamide?
The InChIKey is CGKHNRRXUMMVOQ-DEDYPNTBSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-33-24-6-4-7-25(15-24)34-18-20(13-19-9-11-21(12-10-19)27(31)30-32)16-28-23-14-22-5-2-3-8-26(22)29-17-23/h2-15,17,28,32H,16,18H2,1H3,(H,30,31)/b20-13+.
What are the key properties of N-hydroxy-4-[(E)-2-[(3-methoxyphenyl)sulfanylmethyl]-3-(quinolin-3-ylamino)prop-1-enyl]benzamide?
N-hydroxy-4-[(E)-2-[(3-methoxyphenyl)sulfanylmethyl]-3-(quinolin-3-ylamino)prop-1-enyl]benzamide has a molecular weight of 471.58 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[(E)-2-[(3-methoxyphenyl)sulfanylmethyl]-3-(quinolin-3-ylamino)prop-1-enyl]benzamide is sourced from PubChem (CID 11684264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).