(4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

C16H21N5OS — CID 56820106

IUPAC(4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)c1ncncc1C(=O)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C16H21N5OS/c1-12(2)14-13(10-17-11-19-14)15(22)20-5-3-6-21(8-7-20)16-18-4-9-23-16/h4,9-12H,3,5-8H2,1-2H3
InChIKeyYRQISMBMRLUZCR-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.41
Rot. Bonds3

About (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

(4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 56820106) has the molecular formula C16H21N5OS and a molecular weight of 331.44 g/mol. Its IUPAC name is (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID56820106
Molecular FormulaC16H21N5OS
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name(4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)c1ncncc1C(=O)N1CCCN(c2nccs2)CC1
InChIInChI=1S/C16H21N5OS/c1-12(2)14-13(10-17-11-19-14)15(22)20-5-3-6-21(8-7-20)16-18-4-9-23-16/h4,9-12H,3,5-8H2,1-2H3
InChIKeyYRQISMBMRLUZCR-UHFFFAOYSA-N
XLogP2.41
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-methylindol-4-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 71880141
1-(4-propan-2-ylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
CID 119349556
1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 48504627
3-amino-2-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120503344
(2-propan-2-ylsulfanyl-3-pyridinyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 47039184
(3R)-1-(4-propan-2-ylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid
CID 125137080
(2S)-2-amino-4-methyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]pentan-1-one;dihydrochloride
CID 119863994
2-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83634826
1,3-thiazol-5-yl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 73439229
(3,4-dimethylphenyl)-[2-[4-(1,3-thiazol-2-yl)-1,4-diazepane-1-carbonyl]phenyl]methanone
CID 48504601
[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 95590974
2-(propan-2-ylamino)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60841085

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (CID 56820106) is (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is CC(C)c1ncncc1C(=O)N1CCCN(c2nccs2)CC1.
What is the InChIKey of (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is YRQISMBMRLUZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-12(2)14-13(10-17-11-19-14)15(22)20-5-3-6-21(8-7-20)16-18-4-9-23-16/h4,9-12H,3,5-8H2,1-2H3.
What are the key properties of (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
(4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 331.44 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 56820106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).