4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]thiophene-2-carboxamide

C20H20Cl2N4OS — CID 155515321

IUPAC4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]thiophene-2-carboxamide
SMILESCn1ncc(Cl)c1-c1csc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H20Cl2N4OS/c1-26-19(16(22)9-24-26)13-8-18(28-11-13)20(27)25-17-10-23-7-6-15(17)12-2-4-14(21)5-3-12/h2-5,8-9,11,15,17,23H,6-7,10H2,1H3,(H,25,27)/t15-,17+/m0/s1
InChIKeyYHINZNSUFMIUDM-DOTOQJQBSA-N
MW435.38 g/mol
LogP4.33
Rot. Bonds4

About 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]thiophene-2-carboxamide

4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]thiophene-2-carboxamide (PubChem CID 155515321) has the molecular formula C20H20Cl2N4OS and a molecular weight of 435.38 g/mol. Its IUPAC name is 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]thiophene-2-carboxamide
PubChem CID155515321
Molecular FormulaC20H20Cl2N4OS
Molecular Weight435.38 g/mol
Exact Mass434.07
IUPAC Name4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]thiophene-2-carboxamide
SMILESCn1ncc(Cl)c1-c1csc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H20Cl2N4OS/c1-26-19(16(22)9-24-26)13-8-18(28-11-13)20(27)25-17-10-23-7-6-15(17)12-2-4-14(21)5-3-12/h2-5,8-9,11,15,17,23H,6-7,10H2,1H3,(H,25,27)/t15-,17+/m0/s1
InChIKeyYHINZNSUFMIUDM-DOTOQJQBSA-N
XLogP4.33
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]thiophene-2-carboxamide (CID 155515321) is 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]thiophene-2-carboxamide is Cn1ncc(Cl)c1-c1csc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]thiophene-2-carboxamide?
The InChIKey is YHINZNSUFMIUDM-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H20Cl2N4OS/c1-26-19(16(22)9-24-26)13-8-18(28-11-13)20(27)25-17-10-23-7-6-15(17)12-2-4-14(21)5-3-12/h2-5,8-9,11,15,17,23H,6-7,10H2,1H3,(H,25,27)/t15-,17+/m0/s1.
What are the key properties of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]thiophene-2-carboxamide?
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]thiophene-2-carboxamide has a molecular weight of 435.38 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 155515321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).