(1-propan-2-ylpiperidin-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C19H31N3OS — CID 72878922

IUPAC(1-propan-2-ylpiperidin-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)N1CCC(C(=O)N2CCCN(Cc3cccs3)CC2)CC1
InChIInChI=1S/C19H31N3OS/c1-16(2)21-10-6-17(7-11-21)19(23)22-9-4-8-20(12-13-22)15-18-5-3-14-24-18/h3,5,14,16-17H,4,6-13,15H2,1-2H3
InChIKeyNWXDDDGXRUDCQD-UHFFFAOYSA-N
MW349.54 g/mol
LogP2.90
Rot. Bonds4

About (1-propan-2-ylpiperidin-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone

(1-propan-2-ylpiperidin-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 72878922) has the molecular formula C19H31N3OS and a molecular weight of 349.54 g/mol. Its IUPAC name is (1-propan-2-ylpiperidin-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-propan-2-ylpiperidin-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID72878922
Molecular FormulaC19H31N3OS
Molecular Weight349.54 g/mol
Exact Mass349.22
IUPAC Name(1-propan-2-ylpiperidin-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)N1CCC(C(=O)N2CCCN(Cc3cccs3)CC2)CC1
InChIInChI=1S/C19H31N3OS/c1-16(2)21-10-6-17(7-11-21)19(23)22-9-4-8-20(12-13-22)15-18-5-3-14-24-18/h3,5,14,16-17H,4,6-13,15H2,1-2H3
InChIKeyNWXDDDGXRUDCQD-UHFFFAOYSA-N
XLogP2.90
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylpiperidin-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1-propan-2-ylpiperidin-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 72878922) is (1-propan-2-ylpiperidin-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1-propan-2-ylpiperidin-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1-propan-2-ylpiperidin-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is CC(C)N1CCC(C(=O)N2CCCN(Cc3cccs3)CC2)CC1.
What is the InChIKey of (1-propan-2-ylpiperidin-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is NWXDDDGXRUDCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS/c1-16(2)21-10-6-17(7-11-21)19(23)22-9-4-8-20(12-13-22)15-18-5-3-14-24-18/h3,5,14,16-17H,4,6-13,15H2,1-2H3.
What are the key properties of (1-propan-2-ylpiperidin-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
(1-propan-2-ylpiperidin-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 349.54 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylpiperidin-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 72878922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).