1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea

C29H33ClN4O2S — CID 134277224

IUPAC1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCCC(NC(=O)NC5CC5)C4)cc3Cl)cs2)ccn1
InChIInChI=1S/C29H33ClN4O2S/c1-29(2,3)26-15-18(10-11-31-26)25-14-20(17-37-25)23-9-6-19(13-24(23)30)27(35)34-12-4-5-22(16-34)33-28(36)32-21-7-8-21/h6,9-11,13-15,17,21-22H,4-5,7-8,12,16H2,1-3H3,(H2,32,33,36)
InChIKeyNSWHIQLQRZTNQJ-UHFFFAOYSA-N
MW537.13 g/mol
LogP6.49
Rot. Bonds5

About 1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea

1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea (PubChem CID 134277224) has the molecular formula C29H33ClN4O2S and a molecular weight of 537.13 g/mol. Its IUPAC name is 1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea
PubChem CID134277224
Molecular FormulaC29H33ClN4O2S
Molecular Weight537.13 g/mol
Exact Mass536.20
IUPAC Name1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCCC(NC(=O)NC5CC5)C4)cc3Cl)cs2)ccn1
InChIInChI=1S/C29H33ClN4O2S/c1-29(2,3)26-15-18(10-11-31-26)25-14-20(17-37-25)23-9-6-19(13-24(23)30)27(35)34-12-4-5-22(16-34)33-28(36)32-21-7-8-21/h6,9-11,13-15,17,21-22H,4-5,7-8,12,16H2,1-3H3,(H2,32,33,36)
InChIKeyNSWHIQLQRZTNQJ-UHFFFAOYSA-N
XLogP6.49
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.13
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate
CID 134273165
[(3R)-3-aminopiperidin-1-yl]-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone
CID 140844470
tert-butyl 3-[[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]amino]piperidine-1-carboxylate
CID 134273204
[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone
CID 140844454
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-morpholin-4-ylmethanone
CID 134273167
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 134273160
[3-chloro-4-[5-[2-(dimethylamino)-4-pyridinyl]thiophen-3-yl]phenyl]-piperidin-1-ylmethanone
CID 134273266
tert-butyl 4-[[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]carbamoylamino]piperidine-1-carboxylate
CID 155026218
[4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 139350964
[4-[5-[2-[butyl(propyl)amino]pyrimidin-4-yl]thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
CID 134273246
CID 160799510
CID 160799510
[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(4-fluoro-3-hydroxypiperidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-hydroxy-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 158013856

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea?
The IUPAC name of 1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea (CID 134277224) is 1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea.
What is the SMILES notation for 1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea?
The canonical SMILES for 1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea is CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCCC(NC(=O)NC5CC5)C4)cc3Cl)cs2)ccn1.
What is the InChIKey of 1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea?
The InChIKey is NSWHIQLQRZTNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O2S/c1-29(2,3)26-15-18(10-11-31-26)25-14-20(17-37-25)23-9-6-19(13-24(23)30)27(35)34-12-4-5-22(16-34)33-28(36)32-21-7-8-21/h6,9-11,13-15,17,21-22H,4-5,7-8,12,16H2,1-3H3,(H2,32,33,36).
What are the key properties of 1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea?
1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea has a molecular weight of 537.13 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea is sourced from PubChem (CID 134277224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).