(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-tert-butyl-1,4-diazepan-1-yl)methanone

C24H30N4OS — CID 47085261

IUPAC(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-tert-butyl-1,4-diazepan-1-yl)methanone
SMILESCC(C)(C)N1CCCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CC1
InChIInChI=1S/C24H30N4OS/c1-24(2,3)27-13-8-12-26(14-15-27)23(29)20-18-28(17-19-9-5-4-6-10-19)25-22(20)21-11-7-16-30-21/h4-7,9-11,16,18H,8,12-15,17H2,1-3H3
InChIKeyYYDKSBIOERXBAU-UHFFFAOYSA-N
MW422.60 g/mol
LogP4.61
Rot. Bonds4

About (1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-tert-butyl-1,4-diazepan-1-yl)methanone

(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-tert-butyl-1,4-diazepan-1-yl)methanone (PubChem CID 47085261) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is (1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-tert-butyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-tert-butyl-1,4-diazepan-1-yl)methanone
PubChem CID47085261
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-tert-butyl-1,4-diazepan-1-yl)methanone
SMILESCC(C)(C)N1CCCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CC1
InChIInChI=1S/C24H30N4OS/c1-24(2,3)27-13-8-12-26(14-15-27)23(29)20-18-28(17-19-9-5-4-6-10-19)25-22(20)21-11-7-16-30-21/h4-7,9-11,16,18H,8,12-15,17H2,1-3H3
InChIKeyYYDKSBIOERXBAU-UHFFFAOYSA-N
XLogP4.61
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-tert-butyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-tert-butyl-1,4-diazepan-1-yl)methanone (CID 47085261) is (1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-tert-butyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-tert-butyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-tert-butyl-1,4-diazepan-1-yl)methanone is CC(C)(C)N1CCCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CC1.
What is the InChIKey of (1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-tert-butyl-1,4-diazepan-1-yl)methanone?
The InChIKey is YYDKSBIOERXBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-24(2,3)27-13-8-12-26(14-15-27)23(29)20-18-28(17-19-9-5-4-6-10-19)25-22(20)21-11-7-16-30-21/h4-7,9-11,16,18H,8,12-15,17H2,1-3H3.
What are the key properties of (1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-tert-butyl-1,4-diazepan-1-yl)methanone?
(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-tert-butyl-1,4-diazepan-1-yl)methanone has a molecular weight of 422.60 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-tert-butyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 47085261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).