N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride

C17H23Cl2N3O2S2 — CID 120944609

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride
SMILESCc1nc(CSc2ccc(C(=O)NCC3CNCC3O)cc2)cs1.Cl.Cl
InChIInChI=1S/C17H21N3O2S2.2ClH/c1-11-20-14(9-23-11)10-24-15-4-2-12(3-5-15)17(22)19-7-13-6-18-8-16(13)21;;/h2-5,9,13,16,18,21H,6-8,10H2,1H3,(H,19,22);2*1H
InChIKeyQLOFJLHNCOVDLI-UHFFFAOYSA-N
MW436.43 g/mol
LogP2.90
Rot. Bonds6

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride (PubChem CID 120944609) has the molecular formula C17H23Cl2N3O2S2 and a molecular weight of 436.43 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride
PubChem CID120944609
Molecular FormulaC17H23Cl2N3O2S2
Molecular Weight436.43 g/mol
Exact Mass435.06
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride
SMILESCc1nc(CSc2ccc(C(=O)NCC3CNCC3O)cc2)cs1.Cl.Cl
InChIInChI=1S/C17H21N3O2S2.2ClH/c1-11-20-14(9-23-11)10-24-15-4-2-12(3-5-15)17(22)19-7-13-6-18-8-16(13)21;;/h2-5,9,13,16,18,21H,6-8,10H2,1H3,(H,19,22);2*1H
InChIKeyQLOFJLHNCOVDLI-UHFFFAOYSA-N
XLogP2.90
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyethyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624877
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide
CID 120943236
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)benzamide
CID 119392239
2-[2-[[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241681
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55512658
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 35410995
N-(3,5-dimethylphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 24624321
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide
CID 120945270
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-phenoxyethyl)benzamide
CID 134024182
4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46603301
4-(difluoromethylsulfanyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide
CID 120947897
N-[3-(aminomethyl)pentan-3-yl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 119570008

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride (CID 120944609) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride is Cc1nc(CSc2ccc(C(=O)NCC3CNCC3O)cc2)cs1.Cl.Cl.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride?
The InChIKey is QLOFJLHNCOVDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S2.2ClH/c1-11-20-14(9-23-11)10-24-15-4-2-12(3-5-15)17(22)19-7-13-6-18-8-16(13)21;;/h2-5,9,13,16,18,21H,6-8,10H2,1H3,(H,19,22);2*1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride has a molecular weight of 436.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride is sourced from PubChem (CID 120944609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).