3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide

C22H20F4N6O5S — CID 155238660

IUPAC3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(NC(=O)NCCC(O)O)nsc1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C22H20F4N6O5S/c23-13-6-3-11(22(24,25)26)9-14(13)30-21(37)29-12-4-1-10(2-5-12)17-16(18(27)35)19(32-38-17)31-20(36)28-8-7-15(33)34/h1-6,9,15,33-34H,7-8H2,(H2,27,35)(H2,29,30,37)(H2,28,31,32,36)
InChIKeyYQTCKGAJJZHRMQ-UHFFFAOYSA-N
MW556.50 g/mol
LogP3.53
Rot. Bonds8

About 3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide

3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide (PubChem CID 155238660) has the molecular formula C22H20F4N6O5S and a molecular weight of 556.50 g/mol. Its IUPAC name is 3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide
PubChem CID155238660
Molecular FormulaC22H20F4N6O5S
Molecular Weight556.50 g/mol
Exact Mass556.12
IUPAC Name3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(NC(=O)NCCC(O)O)nsc1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIInChI=1S/C22H20F4N6O5S/c23-13-6-3-11(22(24,25)26)9-14(13)30-21(37)29-12-4-1-10(2-5-12)17-16(18(27)35)19(32-38-17)31-20(36)28-8-7-15(33)34/h1-6,9,15,33-34H,7-8H2,(H2,27,35)(H2,29,30,37)(H2,28,31,32,36)
InChIKeyYQTCKGAJJZHRMQ-UHFFFAOYSA-N
XLogP3.53
TPSA178.70 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 53.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 95980208
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 57445292
4-amino-N-(2-fluoroethyl)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 90392175
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11690518
1-[4-[4-amino-7-(2-bromoacetyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 59232168
3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 123142884
(Z)-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 78427114
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 69058182
1-[4-(4-amino-7-thiophen-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 18451329
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]urea
CID 141154356
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea
CID 25107117

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide (CID 155238660) is 3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide is NC(=O)c1c(NC(=O)NCCC(O)O)nsc1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1.
What is the InChIKey of 3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide?
The InChIKey is YQTCKGAJJZHRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6O5S/c23-13-6-3-11(22(24,25)26)9-14(13)30-21(37)29-12-4-1-10(2-5-12)17-16(18(27)35)19(32-38-17)31-20(36)28-8-7-15(33)34/h1-6,9,15,33-34H,7-8H2,(H2,27,35)(H2,29,30,37)(H2,28,31,32,36).
What are the key properties of 3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide?
3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide has a molecular weight of 556.50 g/mol, XLogP of 3.53, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dihydroxypropylcarbamoylamino)-5-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 155238660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).