5-(acetamidomethyl)-N-[5-(4-tert-butylcyclohexyl)-1H-pyrazol-3-yl]thiophene-2-carboxamide

C21H30N4O2S — CID 75533535

IUPAC5-(acetamidomethyl)-N-[5-(4-tert-butylcyclohexyl)-1H-pyrazol-3-yl]thiophene-2-carboxamide
SMILESCC(=O)NCc1ccc(C(=O)Nc2cc(C3CCC(C(C)(C)C)CC3)[nH]n2)s1
InChIInChI=1S/C21H30N4O2S/c1-13(26)22-12-16-9-10-18(28-16)20(27)23-19-11-17(24-25-19)14-5-7-15(8-6-14)21(2,3)4/h9-11,14-15H,5-8,12H2,1-4H3,(H,22,26)(H2,23,24,25,27)
InChIKeyCQSNSFZKIQXZOB-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.68
Rot. Bonds5

About 5-(acetamidomethyl)-N-[5-(4-tert-butylcyclohexyl)-1H-pyrazol-3-yl]thiophene-2-carboxamide

5-(acetamidomethyl)-N-[5-(4-tert-butylcyclohexyl)-1H-pyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 75533535) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 5-(acetamidomethyl)-N-[5-(4-tert-butylcyclohexyl)-1H-pyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(acetamidomethyl)-N-[5-(4-tert-butylcyclohexyl)-1H-pyrazol-3-yl]thiophene-2-carboxamide
PubChem CID75533535
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name5-(acetamidomethyl)-N-[5-(4-tert-butylcyclohexyl)-1H-pyrazol-3-yl]thiophene-2-carboxamide
SMILESCC(=O)NCc1ccc(C(=O)Nc2cc(C3CCC(C(C)(C)C)CC3)[nH]n2)s1
InChIInChI=1S/C21H30N4O2S/c1-13(26)22-12-16-9-10-18(28-16)20(27)23-19-11-17(24-25-19)14-5-7-15(8-6-14)21(2,3)4/h9-11,14-15H,5-8,12H2,1-4H3,(H,22,26)(H2,23,24,25,27)
InChIKeyCQSNSFZKIQXZOB-UHFFFAOYSA-N
XLogP4.68
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(acetamidomethyl)-N-[5-(4-tert-butylcyclohexyl)-1H-pyrazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(acetamidomethyl)-N-[5-(4-tert-butylcyclohexyl)-1H-pyrazol-3-yl]thiophene-2-carboxamide (CID 75533535) is 5-(acetamidomethyl)-N-[5-(4-tert-butylcyclohexyl)-1H-pyrazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(acetamidomethyl)-N-[5-(4-tert-butylcyclohexyl)-1H-pyrazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(acetamidomethyl)-N-[5-(4-tert-butylcyclohexyl)-1H-pyrazol-3-yl]thiophene-2-carboxamide is CC(=O)NCc1ccc(C(=O)Nc2cc(C3CCC(C(C)(C)C)CC3)[nH]n2)s1.
What is the InChIKey of 5-(acetamidomethyl)-N-[5-(4-tert-butylcyclohexyl)-1H-pyrazol-3-yl]thiophene-2-carboxamide?
The InChIKey is CQSNSFZKIQXZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-13(26)22-12-16-9-10-18(28-16)20(27)23-19-11-17(24-25-19)14-5-7-15(8-6-14)21(2,3)4/h9-11,14-15H,5-8,12H2,1-4H3,(H,22,26)(H2,23,24,25,27).
What are the key properties of 5-(acetamidomethyl)-N-[5-(4-tert-butylcyclohexyl)-1H-pyrazol-3-yl]thiophene-2-carboxamide?
5-(acetamidomethyl)-N-[5-(4-tert-butylcyclohexyl)-1H-pyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 402.56 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(acetamidomethyl)-N-[5-(4-tert-butylcyclohexyl)-1H-pyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 75533535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).