[4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride

C19H22ClN5O2S — CID 135875191

IUPAC[4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride
SMILESCOc1cccc(/N=C2/NN=C(c3c[nH]c(C(=O)N4CCCC4)c3)CS2)c1.Cl
InChIInChI=1S/C19H21N5O2S.ClH/c1-26-15-6-4-5-14(10-15)21-19-23-22-17(12-27-19)13-9-16(20-11-13)18(25)24-7-2-3-8-24;/h4-6,9-11,20H,2-3,7-8,12H2,1H3,(H,21,23);1H
InChIKeyZBYZRFNLCUAYTK-UHFFFAOYSA-N
MW419.94 g/mol
LogP3.41
Rot. Bonds4

About [4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride

[4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride (PubChem CID 135875191) has the molecular formula C19H22ClN5O2S and a molecular weight of 419.94 g/mol. Its IUPAC name is [4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride
PubChem CID135875191
Molecular FormulaC19H22ClN5O2S
Molecular Weight419.94 g/mol
Exact Mass419.12
IUPAC Name[4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride
SMILESCOc1cccc(/N=C2/NN=C(c3c[nH]c(C(=O)N4CCCC4)c3)CS2)c1.Cl
InChIInChI=1S/C19H21N5O2S.ClH/c1-26-15-6-4-5-14(10-15)21-19-23-22-17(12-27-19)13-9-16(20-11-13)18(25)24-7-2-3-8-24;/h4-6,9-11,20H,2-3,7-8,12H2,1H3,(H,21,23);1H
InChIKeyZBYZRFNLCUAYTK-UHFFFAOYSA-N
XLogP3.41
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.94
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(2-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 135802090
5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135516241
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 22427421
5-(3-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135849387
[4-(2,6-dimethoxyphenyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone
CID 119060897
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(4-aminopiperidin-1-yl)-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 66485063
[4-(5-chloro-2-methoxyphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone
CID 119070273
5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135494113
[2-(3-methoxyphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 896066
(3R)-1-[[5-(azepane-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 97044174
(4-chlorophenyl)-[4-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910980

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The IUPAC name of [4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride (CID 135875191) is [4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The canonical SMILES for [4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride is COc1cccc(/N=C2/NN=C(c3c[nH]c(C(=O)N4CCCC4)c3)CS2)c1.Cl.
What is the InChIKey of [4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
The InChIKey is ZBYZRFNLCUAYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S.ClH/c1-26-15-6-4-5-14(10-15)21-19-23-22-17(12-27-19)13-9-16(20-11-13)18(25)24-7-2-3-8-24;/h4-6,9-11,20H,2-3,7-8,12H2,1H3,(H,21,23);1H.
What are the key properties of [4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride?
[4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride has a molecular weight of 419.94 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 135875191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).