4-[(5-chlorothiophen-2-yl)methylamino]-N-(3-hydroxypropyl)benzamide

C15H17ClN2O2S — CID 111778047

IUPAC4-[(5-chlorothiophen-2-yl)methylamino]-N-(3-hydroxypropyl)benzamide
SMILESO=C(NCCCO)c1ccc(NCc2ccc(Cl)s2)cc1
InChIInChI=1S/C15H17ClN2O2S/c16-14-7-6-13(21-14)10-18-12-4-2-11(3-5-12)15(20)17-8-1-9-19/h2-7,18-19H,1,8-10H2,(H,17,20)
InChIKeyVRSWTBNQMADXIH-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.13
Rot. Bonds7

About 4-[(5-chlorothiophen-2-yl)methylamino]-N-(3-hydroxypropyl)benzamide

4-[(5-chlorothiophen-2-yl)methylamino]-N-(3-hydroxypropyl)benzamide (PubChem CID 111778047) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methylamino]-N-(3-hydroxypropyl)benzamide.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methylamino]-N-(3-hydroxypropyl)benzamide
PubChem CID111778047
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name4-[(5-chlorothiophen-2-yl)methylamino]-N-(3-hydroxypropyl)benzamide
SMILESO=C(NCCCO)c1ccc(NCc2ccc(Cl)s2)cc1
InChIInChI=1S/C15H17ClN2O2S/c16-14-7-6-13(21-14)10-18-12-4-2-11(3-5-12)15(20)17-8-1-9-19/h2-7,18-19H,1,8-10H2,(H,17,20)
InChIKeyVRSWTBNQMADXIH-UHFFFAOYSA-N
XLogP3.13
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(5-chlorothiophen-2-yl)methylamino]-N-(2-hydroxyethyl)benzamide
CID 111778066
4-[(5-chloro-1,3-thiazol-2-yl)methylamino]-N-(2-hydroxyethyl)benzamide
CID 107123995
N-(3-hydroxypropyl)-4-(trimethylsilylmethylamino)benzamide
CID 111778041
4-[(2-fluorophenyl)methylamino]-N-(3-hydroxypropyl)benzamide
CID 111601526
N-(2-hydroxyethyl)-4-(1,3-thiazol-5-ylmethylamino)benzamide
CID 62760382
2-[4-[(5-chlorothiophen-2-yl)methylamino]phenyl]-N-methylacetamide
CID 43713887
4-[(5-bromothiophen-2-yl)methylamino]-N-ethylbenzamide
CID 43728545
4-chloro-N-(5-hydroxypentyl)benzamide
CID 107318437
4-(benzenesulfonamido)-N-[(5-chlorothiophen-2-yl)methyl]benzamide
CID 32831454
4-[1-(5-chlorothiophen-2-yl)ethylamino]-N-(2-hydroxyethyl)benzamide
CID 43742133
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-4-(propylamino)benzamide
CID 62179777
dimethyl 5-[(5-chlorothiophen-2-yl)methylamino]benzene-1,3-dicarboxylate
CID 78822309

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methylamino]-N-(3-hydroxypropyl)benzamide?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methylamino]-N-(3-hydroxypropyl)benzamide (CID 111778047) is 4-[(5-chlorothiophen-2-yl)methylamino]-N-(3-hydroxypropyl)benzamide.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methylamino]-N-(3-hydroxypropyl)benzamide?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methylamino]-N-(3-hydroxypropyl)benzamide is O=C(NCCCO)c1ccc(NCc2ccc(Cl)s2)cc1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methylamino]-N-(3-hydroxypropyl)benzamide?
The InChIKey is VRSWTBNQMADXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c16-14-7-6-13(21-14)10-18-12-4-2-11(3-5-12)15(20)17-8-1-9-19/h2-7,18-19H,1,8-10H2,(H,17,20).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methylamino]-N-(3-hydroxypropyl)benzamide?
4-[(5-chlorothiophen-2-yl)methylamino]-N-(3-hydroxypropyl)benzamide has a molecular weight of 324.83 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methylamino]-N-(3-hydroxypropyl)benzamide is sourced from PubChem (CID 111778047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).