N-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide

C23H21ClN4O4S — CID 15228984

IUPACN-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)NCCC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C23H21ClN4O4S/c24-16-7-8-20-18(12-16)28(14-15-4-1-2-6-19(15)32-20)23(31)27-26-21(29)9-10-25-22(30)13-17-5-3-11-33-17/h1-8,11-12H,9-10,13-14H2,(H,25,30)(H,26,29)(H,27,31)
InChIKeySATYAMSIIGAFIK-UHFFFAOYSA-N
MW484.97 g/mol
LogP4.00
Rot. Bonds5

About N-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide

N-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide (PubChem CID 15228984) has the molecular formula C23H21ClN4O4S and a molecular weight of 484.97 g/mol. Its IUPAC name is N-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide
PubChem CID15228984
Molecular FormulaC23H21ClN4O4S
Molecular Weight484.97 g/mol
Exact Mass484.10
IUPAC NameN-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)NCCC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C23H21ClN4O4S/c24-16-7-8-20-18(12-16)28(14-15-4-1-2-6-19(15)32-20)23(31)27-26-21(29)9-10-25-22(30)13-17-5-3-11-33-17/h1-8,11-12H,9-10,13-14H2,(H,25,30)(H,26,29)(H,27,31)
InChIKeySATYAMSIIGAFIK-UHFFFAOYSA-N
XLogP4.00
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-thiophen-2-yl-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]acetamide
CID 25146649
N-[2-[(2-chloroacetyl)amino]ethyl]-2-thiophen-2-ylacetamide
CID 108573266
(4-butylpiperazin-1-yl)-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methanone
CID 15224904
N'-(2-chloroacetyl)-2-thiophen-2-ylacetohydrazide
CID 57169097
4-chloro-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]butanamide
CID 108573245
1-[4-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 15224913
2,5-dichloro-N'-(3-thiophen-2-ylpropanoyl)benzohydrazide
CID 27834779
N-[(3,5-dichlorophenyl)methyl]-2-thiophen-2-ylacetamide
CID 2801025
2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 19697498
2-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)-1,3-thiazol-4-yl]-N-pyridin-3-ylacetamide
CID 139702381
2-[2-[[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]acetic acid
CID 81318404
N-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)ethyl]-2-thiophen-2-ylacetamide
CID 113070097

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide (CID 15228984) is N-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)NCCC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of N-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide?
The InChIKey is SATYAMSIIGAFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4S/c24-16-7-8-20-18(12-16)28(14-15-4-1-2-6-19(15)32-20)23(31)27-26-21(29)9-10-25-22(30)13-17-5-3-11-33-17/h1-8,11-12H,9-10,13-14H2,(H,25,30)(H,26,29)(H,27,31).
What are the key properties of N-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide?
N-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide has a molecular weight of 484.97 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbonyl)hydrazinyl]-3-oxopropyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 15228984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).