N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butanamide

C16H23N5O2S — CID 47079050

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butanamide
SMILESCCC(C(=O)Nc1cc(C)on1)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C16H23N5O2S/c1-3-13(15(22)18-14-11-12(2)23-19-14)20-6-4-7-21(9-8-20)16-17-5-10-24-16/h5,10-11,13H,3-4,6-9H2,1-2H3,(H,18,19,22)
InChIKeyDPWJFNLAPMEFKU-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.37
Rot. Bonds5

About N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butanamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butanamide (PubChem CID 47079050) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butanamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butanamide
PubChem CID47079050
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butanamide
SMILESCCC(C(=O)Nc1cc(C)on1)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C16H23N5O2S/c1-3-13(15(22)18-14-11-12(2)23-19-14)20-6-4-7-21(9-8-20)16-17-5-10-24-16/h5,10-11,13H,3-4,6-9H2,1-2H3,(H,18,19,22)
InChIKeyDPWJFNLAPMEFKU-UHFFFAOYSA-N
XLogP2.37
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 95288126
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)hexanamide
CID 47019529
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)hexanamide
CID 32688103
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentanoic acid
CID 83042107
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-[(3R)-2-oxoazepan-3-yl]piperazin-1-yl]butanamide
CID 95785782
(2R)-N-tert-butyl-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
CID 94796371
(2R)-2-[(3S)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 95282319
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]butanamide
CID 43039481
(2R)-N-(2,4-dimethylphenyl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propanamide
CID 52503740
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 94162134
2-[4-(4-methylbenzoyl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 47060155
(2S)-N-(5-methyl-1,2-oxazol-3-yl)-2-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]butanamide
CID 97025158

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butanamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butanamide (CID 47079050) is N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butanamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butanamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butanamide is CCC(C(=O)Nc1cc(C)on1)N1CCCN(c2nccs2)CC1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butanamide?
The InChIKey is DPWJFNLAPMEFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-3-13(15(22)18-14-11-12(2)23-19-14)20-6-4-7-21(9-8-20)16-17-5-10-24-16/h5,10-11,13H,3-4,6-9H2,1-2H3,(H,18,19,22).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butanamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butanamide has a molecular weight of 349.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butanamide is sourced from PubChem (CID 47079050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).