N-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C24H30N4OS — CID 140536552

IUPACN-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(C2CCCCC2)c2sc(C(=O)NN3CCC[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C24H30N4OS/c1-17-21-16-22(30-24(21)28(25-17)19-11-6-3-7-12-19)23(29)26-27-14-8-13-20(27)15-18-9-4-2-5-10-18/h2,4-5,9-10,16,19-20H,3,6-8,11-15H2,1H3,(H,26,29)/t20-/m0/s1
InChIKeyNYGNEKGCWXHZQJ-FQEVSTJZSA-N
MW422.60 g/mol
LogP5.26
Rot. Bonds5

About N-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide

N-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 140536552) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is N-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID140536552
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC NameN-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(C2CCCCC2)c2sc(C(=O)NN3CCC[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C24H30N4OS/c1-17-21-16-22(30-24(21)28(25-17)19-11-6-3-7-12-19)23(29)26-27-14-8-13-20(27)15-18-9-4-2-5-10-18/h2,4-5,9-10,16,19-20H,3,6-8,11-15H2,1H3,(H,26,29)/t20-/m0/s1
InChIKeyNYGNEKGCWXHZQJ-FQEVSTJZSA-N
XLogP5.26
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 140536552) is N-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(C2CCCCC2)c2sc(C(=O)NN3CCC[C@H]3Cc3ccccc3)cc12.
What is the InChIKey of N-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is NYGNEKGCWXHZQJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-17-21-16-22(30-24(21)28(25-17)19-11-6-3-7-12-19)23(29)26-27-14-8-13-20(27)15-18-9-4-2-5-10-18/h2,4-5,9-10,16,19-20H,3,6-8,11-15H2,1H3,(H,26,29)/t20-/m0/s1.
What are the key properties of N-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
N-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 422.60 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 140536552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).