(2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C17H23N3OS2 — CID 70735530

IUPAC(2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCCCc1nc(C(=O)N2CCCN(Cc3cccs3)CC2)cs1
InChIInChI=1S/C17H23N3OS2/c1-2-5-16-18-15(13-23-16)17(21)20-8-4-7-19(9-10-20)12-14-6-3-11-22-14/h3,6,11,13H,2,4-5,7-10,12H2,1H3
InChIKeyRNODXBKKLCIAFX-UHFFFAOYSA-N
MW349.53 g/mol
LogP3.51
Rot. Bonds5

About (2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone

(2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 70735530) has the molecular formula C17H23N3OS2 and a molecular weight of 349.53 g/mol. Its IUPAC name is (2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID70735530
Molecular FormulaC17H23N3OS2
Molecular Weight349.53 g/mol
Exact Mass349.13
IUPAC Name(2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCCCc1nc(C(=O)N2CCCN(Cc3cccs3)CC2)cs1
InChIInChI=1S/C17H23N3OS2/c1-2-5-16-18-15(13-23-16)17(21)20-8-4-7-19(9-10-20)12-14-6-3-11-22-14/h3,6,11,13H,2,4-5,7-10,12H2,1H3
InChIKeyRNODXBKKLCIAFX-UHFFFAOYSA-N
XLogP3.51
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(2-benzyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35385015
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 77085528
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 120615804
(3-amino-1H-1,2,4-triazol-5-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 62794354
(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35383078
(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 61164699
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 55474755
(3-fluorophenyl)-[4-[(2-propyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 78850827
3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 62727225
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
CID 112727360
3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 64683895
furan-2-yl-[4-[(2-propyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 134052464

Frequently Asked Questions

What is the IUPAC name of (2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 70735530) is (2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is CCCc1nc(C(=O)N2CCCN(Cc3cccs3)CC2)cs1.
What is the InChIKey of (2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RNODXBKKLCIAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS2/c1-2-5-16-18-15(13-23-16)17(21)20-8-4-7-19(9-10-20)12-14-6-3-11-22-14/h3,6,11,13H,2,4-5,7-10,12H2,1H3.
What are the key properties of (2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
(2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 349.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 70735530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).