N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide;dihydrochloride

C16H22Cl2N4O3S — CID 120948240

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCOc1ccc(Nc2nc(C(=O)NCC3CNCC3O)cs2)cc1.Cl.Cl
InChIInChI=1S/C16H20N4O3S.2ClH/c1-23-12-4-2-11(3-5-12)19-16-20-13(9-24-16)15(22)18-7-10-6-17-8-14(10)21;;/h2-5,9-10,14,17,21H,6-8H2,1H3,(H,18,22)(H,19,20);2*1H
InChIKeyTVIRGQRAFLNOMY-UHFFFAOYSA-N
MW421.35 g/mol
LogP2.05
Rot. Bonds6

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide;dihydrochloride

N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 120948240) has the molecular formula C16H22Cl2N4O3S and a molecular weight of 421.35 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID120948240
Molecular FormulaC16H22Cl2N4O3S
Molecular Weight421.35 g/mol
Exact Mass420.08
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCOc1ccc(Nc2nc(C(=O)NCC3CNCC3O)cs2)cc1.Cl.Cl
InChIInChI=1S/C16H20N4O3S.2ClH/c1-23-12-4-2-11(3-5-12)19-16-20-13(9-24-16)15(22)18-7-10-6-17-8-14(10)21;;/h2-5,9-10,14,17,21H,6-8H2,1H3,(H,18,22)(H,19,20);2*1H
InChIKeyTVIRGQRAFLNOMY-UHFFFAOYSA-N
XLogP2.05
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide;dihydrochloride (CID 120948240) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide;dihydrochloride is COc1ccc(Nc2nc(C(=O)NCC3CNCC3O)cs2)cc1.Cl.Cl.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is TVIRGQRAFLNOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S.2ClH/c1-23-12-4-2-11(3-5-12)19-16-20-13(9-24-16)15(22)18-7-10-6-17-8-14(10)21;;/h2-5,9-10,14,17,21H,6-8H2,1H3,(H,18,22)(H,19,20);2*1H.
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide;dihydrochloride?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 421.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120948240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).