1-[(5-chlorothiophen-2-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]-1-prop-2-enylurea

C15H22ClN3OS — CID 94442915

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]-1-prop-2-enylurea
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)N[C@H]1CCCN(C)C1
InChIInChI=1S/C15H22ClN3OS/c1-3-8-19(11-13-6-7-14(16)21-13)15(20)17-12-5-4-9-18(2)10-12/h3,6-7,12H,1,4-5,8-11H2,2H3,(H,17,20)/t12-/m0/s1
InChIKeyJCEZBAANQMIDED-LBPRGKRZSA-N
MW327.88 g/mol
LogP3.19
Rot. Bonds5

About 1-[(5-chlorothiophen-2-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]-1-prop-2-enylurea

1-[(5-chlorothiophen-2-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]-1-prop-2-enylurea (PubChem CID 94442915) has the molecular formula C15H22ClN3OS and a molecular weight of 327.88 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]-1-prop-2-enylurea.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]-1-prop-2-enylurea
PubChem CID94442915
Molecular FormulaC15H22ClN3OS
Molecular Weight327.88 g/mol
Exact Mass327.12
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]-1-prop-2-enylurea
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)N[C@H]1CCCN(C)C1
InChIInChI=1S/C15H22ClN3OS/c1-3-8-19(11-13-6-7-14(16)21-13)15(20)17-12-5-4-9-18(2)10-12/h3,6-7,12H,1,4-5,8-11H2,2H3,(H,17,20)/t12-/m0/s1
InChIKeyJCEZBAANQMIDED-LBPRGKRZSA-N
XLogP3.19
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-3-(1-methylpiperidin-3-yl)-1-prop-2-enylurea
CID 75416862
1-(2-methoxyethyl)-3-[(3R)-1-methylpiperidin-3-yl]-1-[(5-methylthiophen-2-yl)methyl]urea
CID 125436200
1-butanoyl-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 87023977
(3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 9087397
4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672288
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974499
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide
CID 60717412
N-[(5-chlorothiophen-2-yl)methyl]-2,2-dimethyl-N-prop-2-enylpropanamide
CID 60646090
3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid
CID 55049541
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
N-[(5-chlorothiophen-2-yl)methyl]-2-(methylamino)-N-prop-2-enylacetamide;hydrochloride
CID 119688617
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide;hydrochloride
CID 119688622

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]-1-prop-2-enylurea?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]-1-prop-2-enylurea (CID 94442915) is 1-[(5-chlorothiophen-2-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]-1-prop-2-enylurea.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]-1-prop-2-enylurea?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]-1-prop-2-enylurea is C=CCN(Cc1ccc(Cl)s1)C(=O)N[C@H]1CCCN(C)C1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]-1-prop-2-enylurea?
The InChIKey is JCEZBAANQMIDED-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22ClN3OS/c1-3-8-19(11-13-6-7-14(16)21-13)15(20)17-12-5-4-9-18(2)10-12/h3,6-7,12H,1,4-5,8-11H2,2H3,(H,17,20)/t12-/m0/s1.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]-1-prop-2-enylurea?
1-[(5-chlorothiophen-2-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]-1-prop-2-enylurea has a molecular weight of 327.88 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]-1-prop-2-enylurea is sourced from PubChem (CID 94442915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).