4-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]-1,4-diazepan-2-one

C12H20N4OS — CID 79774066

IUPAC4-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]-1,4-diazepan-2-one
SMILESCCCNc1ncc(CN2CCCNC(=O)C2)s1
InChIInChI=1S/C12H20N4OS/c1-2-4-14-12-15-7-10(18-12)8-16-6-3-5-13-11(17)9-16/h7H,2-6,8-9H2,1H3,(H,13,17)(H,14,15)
InChIKeyUCAJDDYXESNDJQ-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.29
Rot. Bonds5

About 4-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]-1,4-diazepan-2-one

4-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]-1,4-diazepan-2-one (PubChem CID 79774066) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 4-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]-1,4-diazepan-2-one
PubChem CID79774066
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name4-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]-1,4-diazepan-2-one
SMILESCCCNc1ncc(CN2CCCNC(=O)C2)s1
InChIInChI=1S/C12H20N4OS/c1-2-4-14-12-15-7-10(18-12)8-16-6-3-5-13-11(17)9-16/h7H,2-6,8-9H2,1H3,(H,13,17)(H,14,15)
InChIKeyUCAJDDYXESNDJQ-UHFFFAOYSA-N
XLogP1.29
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-propyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3-thiazol-2-amine
CID 79761275
5-(1,4-oxazepan-4-ylmethyl)-N-propyl-1,3-thiazol-2-amine
CID 79771866
5-[(4-propan-2-ylazepan-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine
CID 79772633
1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidin-2-one
CID 79774257
1-methyl-3-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]imidazolidine-2,4,5-trione
CID 79775303
5-[(3-methoxypiperidin-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine
CID 102966743
5-[(2,6-dimethylthiomorpholin-4-yl)methyl]-N-propyl-1,3-thiazol-2-amine
CID 79771395
4-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-1,4-diazepan-2-one
CID 80607879
4-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]morpholin-3-one
CID 79775133
1-[1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]piperidin-4-yl]ethanol
CID 106837645
5-[(2,6-dimethylpiperidin-1-yl)methyl]-N-propyl-1,3-thiazol-2-amine
CID 79771437
5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-N-propyl-1,3-thiazol-2-amine
CID 79774545

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]-1,4-diazepan-2-one (CID 79774066) is 4-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]-1,4-diazepan-2-one is CCCNc1ncc(CN2CCCNC(=O)C2)s1.
What is the InChIKey of 4-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]-1,4-diazepan-2-one?
The InChIKey is UCAJDDYXESNDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-2-4-14-12-15-7-10(18-12)8-16-6-3-5-13-11(17)9-16/h7H,2-6,8-9H2,1H3,(H,13,17)(H,14,15).
What are the key properties of 4-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]-1,4-diazepan-2-one?
4-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]-1,4-diazepan-2-one has a molecular weight of 268.39 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 79774066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).