(1-tert-butylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C18H26N4OS — CID 56815682

IUPAC(1-tert-butylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)(C)n1cc(C(=O)N2CCCN(Cc3cccs3)CC2)cn1
InChIInChI=1S/C18H26N4OS/c1-18(2,3)22-13-15(12-19-22)17(23)21-8-5-7-20(9-10-21)14-16-6-4-11-24-16/h4,6,11-13H,5,7-10,14H2,1-3H3
InChIKeyQYDOVQIDAKIGFJ-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.05
Rot. Bonds3

About (1-tert-butylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone

(1-tert-butylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 56815682) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is (1-tert-butylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID56815682
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name(1-tert-butylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)(C)n1cc(C(=O)N2CCCN(Cc3cccs3)CC2)cn1
InChIInChI=1S/C18H26N4OS/c1-18(2,3)22-13-15(12-19-22)17(23)21-8-5-7-20(9-10-21)14-16-6-4-11-24-16/h4,6,11-13H,5,7-10,14H2,1-3H3
InChIKeyQYDOVQIDAKIGFJ-UHFFFAOYSA-N
XLogP3.05
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1-tert-butylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 56815682) is (1-tert-butylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1-tert-butylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1-tert-butylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is CC(C)(C)n1cc(C(=O)N2CCCN(Cc3cccs3)CC2)cn1.
What is the InChIKey of (1-tert-butylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is QYDOVQIDAKIGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-18(2,3)22-13-15(12-19-22)17(23)21-8-5-7-20(9-10-21)14-16-6-4-11-24-16/h4,6,11-13H,5,7-10,14H2,1-3H3.
What are the key properties of (1-tert-butylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
(1-tert-butylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 346.50 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56815682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).