[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

C17H23N5O2S — CID 134713959

IUPAC[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCCN(C(=O)c3nccn3C)CC2)cs1
InChIInChI=1S/C17H23N5O2S/c1-12(2)15-19-13(11-25-15)16(23)21-6-4-7-22(10-9-21)17(24)14-18-5-8-20(14)3/h5,8,11-12H,4,6-7,9-10H2,1-3H3
InChIKeyCBEYERNPXBKMLR-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.99
Rot. Bonds3

About [4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 134713959) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is [4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID134713959
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCC(C)c1nc(C(=O)N2CCCN(C(=O)c3nccn3C)CC2)cs1
InChIInChI=1S/C17H23N5O2S/c1-12(2)15-19-13(11-25-15)16(23)21-6-4-7-22(10-9-21)17(24)14-18-5-8-20(14)3/h5,8,11-12H,4,6-7,9-10H2,1-3H3
InChIKeyCBEYERNPXBKMLR-UHFFFAOYSA-N
XLogP1.99
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 110694205
azepan-1-yl-(1-methylimidazol-2-yl)methanone
CID 78994199
[4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 91837938
(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 99638878
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 110694234
N-[(1S)-1-[4-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-2-yl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 171909493
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 120659684
[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 91833350
[3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 119397327
methyl 4-[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 66388535
1-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 134707300
[6-[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-2-pyridinyl]-pyridin-3-ylmethanone
CID 67738653

Frequently Asked Questions

What is the IUPAC name of [4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (CID 134713959) is [4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is CC(C)c1nc(C(=O)N2CCCN(C(=O)c3nccn3C)CC2)cs1.
What is the InChIKey of [4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is CBEYERNPXBKMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-12(2)15-19-13(11-25-15)16(23)21-6-4-7-22(10-9-21)17(24)14-18-5-8-20(14)3/h5,8,11-12H,4,6-7,9-10H2,1-3H3.
What are the key properties of [4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
[4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 361.47 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylimidazole-2-carbonyl)-1,4-diazepan-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 134713959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).