1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one

C22H29ClN4OS — CID 74224906

IUPAC1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one
SMILESCc1nn(C)c(Cl)c1CN1CCCN(C(=O)CCS/C=C\c2ccccc2)CC1
InChIInChI=1S/C22H29ClN4OS/c1-18-20(22(23)25(2)24-18)17-26-11-6-12-27(14-13-26)21(28)10-16-29-15-9-19-7-4-3-5-8-19/h3-5,7-9,15H,6,10-14,16-17H2,1-2H3/b15-9-
InChIKeyUGTDZHNVJXNTCE-DHDCSXOGSA-N
MW433.02 g/mol
LogP4.21
Rot. Bonds7

About 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one

1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one (PubChem CID 74224906) has the molecular formula C22H29ClN4OS and a molecular weight of 433.02 g/mol. Its IUPAC name is 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one
PubChem CID74224906
Molecular FormulaC22H29ClN4OS
Molecular Weight433.02 g/mol
Exact Mass432.18
IUPAC Name1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one
SMILESCc1nn(C)c(Cl)c1CN1CCCN(C(=O)CCS/C=C\c2ccccc2)CC1
InChIInChI=1S/C22H29ClN4OS/c1-18-20(22(23)25(2)24-18)17-26-11-6-12-27(14-13-26)21(28)10-16-29-15-9-19-7-4-3-5-8-19/h3-5,7-9,15H,6,10-14,16-17H2,1-2H3/b15-9-
InChIKeyUGTDZHNVJXNTCE-DHDCSXOGSA-N
XLogP4.21
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-phenylethenylsulfanyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 3689571
1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one
CID 74224354
[2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 3708697
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one
CID 3778508
1-(5-benzyl-1,5-diazacycloundec-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 133067978
2-[2,4-bis(trifluoromethyl)phenyl]-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3314625
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
CID 74224223
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane
CID 54918224
[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 23966161
[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 138383559
ethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate
CID 3786242
2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 51301699

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one?
The IUPAC name of 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one (CID 74224906) is 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one?
The canonical SMILES for 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one is Cc1nn(C)c(Cl)c1CN1CCCN(C(=O)CCS/C=C\c2ccccc2)CC1.
What is the InChIKey of 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one?
The InChIKey is UGTDZHNVJXNTCE-DHDCSXOGSA-N. The full InChI is InChI=1S/C22H29ClN4OS/c1-18-20(22(23)25(2)24-18)17-26-11-6-12-27(14-13-26)21(28)10-16-29-15-9-19-7-4-3-5-8-19/h3-5,7-9,15H,6,10-14,16-17H2,1-2H3/b15-9-.
What are the key properties of 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one?
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one has a molecular weight of 433.02 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one is sourced from PubChem (CID 74224906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).