[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone

C18H25N5OS — CID 95752483

IUPAC[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
SMILESCC(C)(C)c1nc(CN2CCCN(C(=O)c3cnccn3)CC2)cs1
InChIInChI=1S/C18H25N5OS/c1-18(2,3)17-21-14(13-25-17)12-22-7-4-8-23(10-9-22)16(24)15-11-19-5-6-20-15/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyZFRKQSOSAVTSBQ-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.58
Rot. Bonds3

About [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone

[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone (PubChem CID 95752483) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
PubChem CID95752483
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
SMILESCC(C)(C)c1nc(CN2CCCN(C(=O)c3cnccn3)CC2)cs1
InChIInChI=1S/C18H25N5OS/c1-18(2,3)17-21-14(13-25-17)12-22-7-4-8-23(10-9-22)16(24)15-11-19-5-6-20-15/h5-6,11,13H,4,7-10,12H2,1-3H3
InChIKeyZFRKQSOSAVTSBQ-UHFFFAOYSA-N
XLogP2.58
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-ethylpyrazol-3-yl)methanone
CID 95752074
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 119857678
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 95752516
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)methanone
CID 95752382
[1-[(4-bromophenoxy)methyl]pyrazol-3-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 98590903
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 78903023
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone
CID 95752102
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 87019031
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95751558
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 78902945
[4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 138810371
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37377664

Frequently Asked Questions

What is the IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone (CID 95752483) is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone is CC(C)(C)c1nc(CN2CCCN(C(=O)c3cnccn3)CC2)cs1.
What is the InChIKey of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is ZFRKQSOSAVTSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-18(2,3)17-21-14(13-25-17)12-22-7-4-8-23(10-9-22)16(24)15-11-19-5-6-20-15/h5-6,11,13H,4,7-10,12H2,1-3H3.
What are the key properties of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone?
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 359.50 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 95752483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).