(2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile

C17H20ClN5S — CID 124844080

IUPAC(2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile
SMILESCCc1nsc(N2CCCN([C@H](C#N)c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C17H20ClN5S/c1-2-16-20-17(24-21-16)23-9-3-8-22(10-11-23)15(12-19)13-4-6-14(18)7-5-13/h4-7,15H,2-3,8-11H2,1H3/t15-/m1/s1
InChIKeyFPDUQWHWSARHBU-OAHLLOKOSA-N
MW361.90 g/mol
LogP3.53
Rot. Bonds4

About (2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile

(2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile (PubChem CID 124844080) has the molecular formula C17H20ClN5S and a molecular weight of 361.90 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile
PubChem CID124844080
Molecular FormulaC17H20ClN5S
Molecular Weight361.90 g/mol
Exact Mass361.11
IUPAC Name(2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile
SMILESCCc1nsc(N2CCCN([C@H](C#N)c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C17H20ClN5S/c1-2-16-20-17(24-21-16)23-9-3-8-22(10-11-23)15(12-19)13-4-6-14(18)7-5-13/h4-7,15H,2-3,8-11H2,1H3/t15-/m1/s1
InChIKeyFPDUQWHWSARHBU-OAHLLOKOSA-N
XLogP3.53
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]pentanenitrile
CID 65272549
4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]quinoline-2-carbonitrile
CID 133334912
(2S)-2-[[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]pentanedinitrile
CID 99106721
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]ethanamine
CID 65270394
(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 133328581
3-ethyl-5-[4-(4-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
CID 133334887
3-cyano-4-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 133334910
2-(4-chlorophenyl)-2-morpholin-4-ylacetonitrile
CID 591795
2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride
CID 91664109
3-ethyl-5-(4-pyridin-4-ylpiperazin-1-yl)-1,2,4-thiadiazole
CID 133358660
[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 71989309
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propanamide
CID 133328642

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile (CID 124844080) is (2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile is CCc1nsc(N2CCCN([C@H](C#N)c3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile?
The InChIKey is FPDUQWHWSARHBU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20ClN5S/c1-2-16-20-17(24-21-16)23-9-3-8-22(10-11-23)15(12-19)13-4-6-14(18)7-5-13/h4-7,15H,2-3,8-11H2,1H3/t15-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile?
(2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile has a molecular weight of 361.90 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetonitrile is sourced from PubChem (CID 124844080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).