5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide

C20H22N4O2S — CID 126440905

IUPAC5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1cc(C)n(C[C@H](C)NC(=O)c2cccc(-c3ccc(C(N)=O)s3)c2)n1
InChIInChI=1S/C20H22N4O2S/c1-12-9-14(3)24(23-12)11-13(2)22-20(26)16-6-4-5-15(10-16)17-7-8-18(27-17)19(21)25/h4-10,13H,11H2,1-3H3,(H2,21,25)(H,22,26)/t13-/m0/s1
InChIKeyNKCLPTJVBLEDCE-ZDUSSCGKSA-N
MW382.49 g/mol
LogP3.15
Rot. Bonds6

About 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide

5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 126440905) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID126440905
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCc1cc(C)n(C[C@H](C)NC(=O)c2cccc(-c3ccc(C(N)=O)s3)c2)n1
InChIInChI=1S/C20H22N4O2S/c1-12-9-14(3)24(23-12)11-13(2)22-20(26)16-6-4-5-15(10-16)17-7-8-18(27-17)19(21)25/h4-10,13H,11H2,1-3H3,(H2,21,25)(H,22,26)/t13-/m0/s1
InChIKeyNKCLPTJVBLEDCE-ZDUSSCGKSA-N
XLogP3.15
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide (CID 126440905) is 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide is Cc1cc(C)n(C[C@H](C)NC(=O)c2cccc(-c3ccc(C(N)=O)s3)c2)n1.
What is the InChIKey of 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is NKCLPTJVBLEDCE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-12-9-14(3)24(23-12)11-13(2)22-20(26)16-6-4-5-15(10-16)17-7-8-18(27-17)19(21)25/h4-10,13H,11H2,1-3H3,(H2,21,25)(H,22,26)/t13-/m0/s1.
What are the key properties of 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide?
5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 126440905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).