[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone

C21H24ClN5OS — CID 23966161

IUPAC[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
SMILESCc1nn(C)c(Cl)c1CN1CCCN(C(=O)c2ccc(-c3ccccn3)s2)CC1
InChIInChI=1S/C21H24ClN5OS/c1-15-16(20(22)25(2)24-15)14-26-10-5-11-27(13-12-26)21(28)19-8-7-18(29-19)17-6-3-4-9-23-17/h3-4,6-9H,5,10-14H2,1-2H3
InChIKeyFOLWYDCPXSERRB-UHFFFAOYSA-N
MW429.98 g/mol
LogP3.85
Rot. Bonds4

About [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone

[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (PubChem CID 23966161) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
PubChem CID23966161
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC Name[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
SMILESCc1nn(C)c(Cl)c1CN1CCCN(C(=O)c2ccc(-c3ccccn3)s2)CC1
InChIInChI=1S/C21H24ClN5OS/c1-15-16(20(22)25(2)24-15)14-26-10-5-11-27(13-12-26)21(28)19-8-7-18(29-19)17-6-3-4-9-23-17/h3-4,6-9H,5,10-14H2,1-2H3
InChIKeyFOLWYDCPXSERRB-UHFFFAOYSA-N
XLogP3.85
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[4-(3-phenylpropyl)piperazin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 59382003
2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3697380
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-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one
CID 74224906
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
ethyl 5-(5-pyridin-2-ylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 58465597
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine
CID 50948331
2-[2,4-bis(trifluoromethyl)phenyl]-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3314625
(5-methylthiophen-2-yl)-[4-[(1,4,5-trimethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134698674
[2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 3708697

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The IUPAC name of [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone (CID 23966161) is [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The canonical SMILES for [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone is Cc1nn(C)c(Cl)c1CN1CCCN(C(=O)c2ccc(-c3ccccn3)s2)CC1.
What is the InChIKey of [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
The InChIKey is FOLWYDCPXSERRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c1-15-16(20(22)25(2)24-15)14-26-10-5-11-27(13-12-26)21(28)19-8-7-18(29-19)17-6-3-4-9-23-17/h3-4,6-9H,5,10-14H2,1-2H3.
What are the key properties of [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone?
[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone has a molecular weight of 429.98 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone is sourced from PubChem (CID 23966161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).