2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride

C17H22Cl2FN3O2S — CID 120945101

IUPAC2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)NCC1CNCC1O.Cl.Cl
InChIInChI=1S/C17H20FN3O2S.2ClH/c1-10-16(17(23)20-8-12-7-19-9-14(12)22)24-15(21-10)6-11-2-4-13(18)5-3-11;;/h2-5,12,14,19,22H,6-9H2,1H3,(H,20,23);2*1H
InChIKeyMRKVYDLYQSEIPB-UHFFFAOYSA-N
MW422.35 g/mol
LogP2.34
Rot. Bonds5

About 2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride

2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride (PubChem CID 120945101) has the molecular formula C17H22Cl2FN3O2S and a molecular weight of 422.35 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
PubChem CID120945101
Molecular FormulaC17H22Cl2FN3O2S
Molecular Weight422.35 g/mol
Exact Mass421.08
IUPAC Name2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)NCC1CNCC1O.Cl.Cl
InChIInChI=1S/C17H20FN3O2S.2ClH/c1-10-16(17(23)20-8-12-7-19-9-14(12)22)24-15(21-10)6-11-2-4-13(18)5-3-11;;/h2-5,12,14,19,22H,6-9H2,1H3,(H,20,23);2*1H
InChIKeyMRKVYDLYQSEIPB-UHFFFAOYSA-N
XLogP2.34
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39892162
2-[(4-fluorophenyl)methyl]-4-methyl-N-(pyrrolidin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 119510084
cis-(1R,3S)-3-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678890
2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
CID 86825597
2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47183801
N-(1-amino-2-methylpropan-2-yl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119521585
N-[2-(3-fluorophenyl)ethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39947640
2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid
CID 119187590
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methylthiophene-2-carboxamide;hydrochloride
CID 120944157
2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55650082
4-[[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542359
2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid
CID 119192094

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride (CID 120945101) is 2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride is Cc1nc(Cc2ccc(F)cc2)sc1C(=O)NCC1CNCC1O.Cl.Cl.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride?
The InChIKey is MRKVYDLYQSEIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S.2ClH/c1-10-16(17(23)20-8-12-7-19-9-14(12)22)24-15(21-10)6-11-2-4-13(18)5-3-11;;/h2-5,12,14,19,22H,6-9H2,1H3,(H,20,23);2*1H.
What are the key properties of 2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride?
2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride has a molecular weight of 422.35 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 120945101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).