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

C16H21Cl2N3O2S2 — CID 120946072

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1CNCC1O)c1ccccc1SCc1cscn1
InChIInChI=1S/C16H19N3O2S2.2ClH/c20-14-7-17-5-11(14)6-18-16(21)13-3-1-2-4-15(13)23-9-12-8-22-10-19-12;;/h1-4,8,10-11,14,17,20H,5-7,9H2,(H,18,21);2*1H
InChIKeyOAZZOSCGIRLKBW-UHFFFAOYSA-N
MW422.40 g/mol
LogP2.59
Rot. Bonds6

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

N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide;dihydrochloride (PubChem CID 120946072) has the molecular formula C16H21Cl2N3O2S2 and a molecular weight of 422.40 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide;dihydrochloride
PubChem CID120946072
Molecular FormulaC16H21Cl2N3O2S2
Molecular Weight422.40 g/mol
Exact Mass421.05
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1CNCC1O)c1ccccc1SCc1cscn1
InChIInChI=1S/C16H19N3O2S2.2ClH/c20-14-7-17-5-11(14)6-18-16(21)13-3-1-2-4-15(13)23-9-12-8-22-10-19-12;;/h1-4,8,10-11,14,17,20H,5-7,9H2,(H,18,21);2*1H
InChIKeyOAZZOSCGIRLKBW-UHFFFAOYSA-N
XLogP2.59
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 120946073
N-[(1-phenylpyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46403262
N-[2-(dimethylamino)-2-phenylethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 47021185
N-[2-(2-methoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 36653546
N-[2-(diethylamino)-2-phenylethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46548406
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 120946723
N-[(3-methylphenyl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 33283315
N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 97013879
2-(1,3-thiazol-4-ylmethylsulfanyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 55522659
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46454933
N-[3-(1-phenylethoxy)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46550057
N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46456480

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide;dihydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide;dihydrochloride (CID 120946072) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide;dihydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide;dihydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide;dihydrochloride is Cl.Cl.O=C(NCC1CNCC1O)c1ccccc1SCc1cscn1.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide;dihydrochloride?
The InChIKey is OAZZOSCGIRLKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2.2ClH/c20-14-7-17-5-11(14)6-18-16(21)13-3-1-2-4-15(13)23-9-12-8-22-10-19-12;;/h1-4,8,10-11,14,17,20H,5-7,9H2,(H,18,21);2*1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide;dihydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide;dihydrochloride has a molecular weight of 422.40 g/mol, XLogP of 2.59, 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]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide;dihydrochloride is sourced from PubChem (CID 120946072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).