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

C16H23N5OS — CID 138385268

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CCCN(Cc3cncn3C)CC2)s1
InChIInChI=1S/C16H23N5OS/c1-12-15(23-13(2)18-12)16(22)21-6-4-5-20(7-8-21)10-14-9-17-11-19(14)3/h9,11H,4-8,10H2,1-3H3
InChIKeyNWODXRALJAMEAV-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.84
Rot. Bonds3

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

(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 138385268) 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-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID138385268
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1nc(C)c(C(=O)N2CCCN(Cc3cncn3C)CC2)s1
InChIInChI=1S/C16H23N5OS/c1-12-15(23-13(2)18-12)16(22)21-6-4-5-20(7-8-21)10-14-9-17-11-19(14)3/h9,11H,4-8,10H2,1-3H3
InChIKeyNWODXRALJAMEAV-UHFFFAOYSA-N
XLogP1.84
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone
CID 71790539
4-[(3-methylimidazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621945
[4-(2-bromoethyl)piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 114033487
[4-methyl-2-(piperidin-1-ylmethyl)-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 110387320
1-[4-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
CID 110387071
1-[4-[4-methyl-2-(piperidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
CID 110387336
(4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 30545018
cyclopentyl-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 36515172
cyclopropyl-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 32890593
[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 86905531
[4-[(3-methylimidazol-4-yl)methyl]piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 132970189

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 138385268) is (2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1nc(C)c(C(=O)N2CCCN(Cc3cncn3C)CC2)s1.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is NWODXRALJAMEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-12-15(23-13(2)18-12)16(22)21-6-4-5-20(7-8-21)10-14-9-17-11-19(14)3/h9,11H,4-8,10H2,1-3H3.
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone?
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 333.46 g/mol, XLogP of 1.84, 3 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-[(3-methylimidazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138385268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).