1-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea

C22H29ClN4O2S — CID 47050524

IUPAC1-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
SMILESCC1CCCCN1C(=O)c1ccc(NC(=O)NCC(c2cccs2)N(C)C)cc1Cl
InChIInChI=1S/C22H29ClN4O2S/c1-15-7-4-5-11-27(15)21(28)17-10-9-16(13-18(17)23)25-22(29)24-14-19(26(2)3)20-8-6-12-30-20/h6,8-10,12-13,15,19H,4-5,7,11,14H2,1-3H3,(H2,24,25,29)
InChIKeyVEBKWKSRBPHPMB-UHFFFAOYSA-N
MW449.02 g/mol
LogP4.84
Rot. Bonds6

About 1-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea

1-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea (PubChem CID 47050524) has the molecular formula C22H29ClN4O2S and a molecular weight of 449.02 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
PubChem CID47050524
Molecular FormulaC22H29ClN4O2S
Molecular Weight449.02 g/mol
Exact Mass448.17
IUPAC Name1-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
SMILESCC1CCCCN1C(=O)c1ccc(NC(=O)NCC(c2cccs2)N(C)C)cc1Cl
InChIInChI=1S/C22H29ClN4O2S/c1-15-7-4-5-11-27(15)21(28)17-10-9-16(13-18(17)23)25-22(29)24-14-19(26(2)3)20-8-6-12-30-20/h6,8-10,12-13,15,19H,4-5,7,11,14H2,1-3H3,(H2,24,25,29)
InChIKeyVEBKWKSRBPHPMB-UHFFFAOYSA-N
XLogP4.84
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-cyclopropyl-4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]carbamoylamino]benzamide
CID 51118835
1-(4-chlorophenyl)-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 18588947
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 119949567
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119949566
5-acetamido-2-chloro-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]benzamide
CID 95122907
4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133661
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119713023
(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 120786482
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119713029
4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119283706
1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
CID 100853661
5-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-methylbenzamide
CID 120621032

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea?
The IUPAC name of 1-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea (CID 47050524) is 1-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea.
What is the SMILES notation for 1-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea?
The canonical SMILES for 1-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea is CC1CCCCN1C(=O)c1ccc(NC(=O)NCC(c2cccs2)N(C)C)cc1Cl.
What is the InChIKey of 1-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea?
The InChIKey is VEBKWKSRBPHPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2S/c1-15-7-4-5-11-27(15)21(28)17-10-9-16(13-18(17)23)25-22(29)24-14-19(26(2)3)20-8-6-12-30-20/h6,8-10,12-13,15,19H,4-5,7,11,14H2,1-3H3,(H2,24,25,29).
What are the key properties of 1-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea?
1-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea has a molecular weight of 449.02 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]urea is sourced from PubChem (CID 47050524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).