N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide

C20H23N3O4S2 — CID 39754933

IUPACN'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide
SMILESCc1ccc(/C=C/C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1
InChIInChI=1S/C20H23N3O4S2/c1-15-8-9-17(28-15)10-11-19(24)21-22-20(25)16-6-5-7-18(14-16)29(26,27)23-12-3-2-4-13-23/h5-11,14H,2-4,12-13H2,1H3,(H,21,24)(H,22,25)/b11-10+
InChIKeyOIWIIXKDNITURS-ZHACJKMWSA-N
MW433.56 g/mol
LogP2.71
Rot. Bonds5

About N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide

N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide (PubChem CID 39754933) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide
PubChem CID39754933
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC NameN'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide
SMILESCc1ccc(/C=C/C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1
InChIInChI=1S/C20H23N3O4S2/c1-15-8-9-17(28-15)10-11-19(24)21-22-20(25)16-6-5-7-18(14-16)29(26,27)23-12-3-2-4-13-23/h5-11,14H,2-4,12-13H2,1H3,(H,21,24)(H,22,25)/b11-10+
InChIKeyOIWIIXKDNITURS-ZHACJKMWSA-N
XLogP2.71
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 9093836
(E)-3-(5-methylthiophen-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 9403990
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
2,5-dimethyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)furan-3-carbohydrazide
CID 4782675
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide
CID 6071604
N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 26778436
1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8668824
N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 29205480
N'-(cyclohexylidenemethyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2692216
N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzothiophene-2-carbohydrazide
CID 35507327
N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1H-indole-2-carbohydrazide
CID 9208011

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide?
The IUPAC name of N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide (CID 39754933) is N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide.
What is the SMILES notation for N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide?
The canonical SMILES for N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide is Cc1ccc(/C=C/C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)s1.
What is the InChIKey of N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide?
The InChIKey is OIWIIXKDNITURS-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-15-8-9-17(28-15)10-11-19(24)21-22-20(25)16-6-5-7-18(14-16)29(26,27)23-12-3-2-4-13-23/h5-11,14H,2-4,12-13H2,1H3,(H,21,24)(H,22,25)/b11-10+.
What are the key properties of N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide?
N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide has a molecular weight of 433.56 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide is sourced from PubChem (CID 39754933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).