(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone

C16H23N5OS — CID 71790539

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CCCN(CCn3cccn3)CC2)s1
InChIInChI=1S/C16H23N5OS/c1-13-15(23-14(2)18-13)16(22)20-7-4-6-19(9-11-20)10-12-21-8-3-5-17-21/h3,5,8H,4,6-7,9-12H2,1-2H3
InChIKeyAGINGABXNYKWBZ-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.80
Rot. Bonds4

About (2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone

(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 71790539) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone
PubChem CID71790539
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CCCN(CCn3cccn3)CC2)s1
InChIInChI=1S/C16H23N5OS/c1-13-15(23-14(2)18-13)16(22)20-7-4-6-19(9-11-20)10-12-21-8-3-5-17-21/h3,5,8H,4,6-7,9-12H2,1-2H3
InChIKeyAGINGABXNYKWBZ-UHFFFAOYSA-N
XLogP1.80
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 114033487
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 23881320
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138385268
(5-chlorothiophen-2-yl)-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methanone
CID 52907369
(2R)-2-phenyl-1-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95985415
(4-butyl-1,4-diazepan-1-yl)-[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 59337995
(4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 30545018
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone
CID 71790527
(4-butyl-1,4-diazepan-1-yl)-[4-methyl-2-(2-propan-2-ylphenyl)-1,3-thiazol-5-yl]methanone
CID 59338796
2-pyrazol-1-yl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone
CID 90508652
(2-ethoxynaphthalen-1-yl)-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methanone
CID 52907337
[4-methyl-2-(piperidin-1-ylmethyl)-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 110387320

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone (CID 71790539) is (2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone is Cc1nc(C)c(C(=O)N2CCCN(CCn3cccn3)CC2)s1.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is AGINGABXNYKWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-13-15(23-14(2)18-13)16(22)20-7-4-6-19(9-11-20)10-12-21-8-3-5-17-21/h3,5,8H,4,6-7,9-12H2,1-2H3.
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone?
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 333.46 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 71790539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).