5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide

C19H24ClF2N5O5S — CID 54215356

IUPAC5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2cc(F)c(Cl)cc2F)nsc1NC(=O)NCCCN(CCO)CCO
InChIInChI=1S/C19H24ClF2N5O5S/c20-12-9-13(21)11(8-14(12)22)10-32-17-15(16(23)30)18(33-26-17)25-19(31)24-2-1-3-27(4-6-28)5-7-29/h8-9,28-29H,1-7,10H2,(H2,23,30)(H2,24,25,31)
InChIKeyPYUDCXWSZMJOPR-UHFFFAOYSA-N
MW507.95 g/mol
LogP1.55
Rot. Bonds13

About 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide

5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide (PubChem CID 54215356) has the molecular formula C19H24ClF2N5O5S and a molecular weight of 507.95 g/mol. Its IUPAC name is 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide
PubChem CID54215356
Molecular FormulaC19H24ClF2N5O5S
Molecular Weight507.95 g/mol
Exact Mass507.12
IUPAC Name5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2cc(F)c(Cl)cc2F)nsc1NC(=O)NCCCN(CCO)CCO
InChIInChI=1S/C19H24ClF2N5O5S/c20-12-9-13(21)11(8-14(12)22)10-32-17-15(16(23)30)18(33-26-17)25-19(31)24-2-1-3-27(4-6-28)5-7-29/h8-9,28-29H,1-7,10H2,(H2,23,30)(H2,24,25,31)
InChIKeyPYUDCXWSZMJOPR-UHFFFAOYSA-N
XLogP1.55
TPSA150.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.95
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3-dichloro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 68509601
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54347579
3-[(2,5-dichlorophenyl)methoxy]-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54422898
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2-fluoro-4-methoxyphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550491
methyl 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 66671092
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 69228022
3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550624
[3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazol-4-yl] carbamate
CID 66670911
5-[2-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)ethylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54110897
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54485579
3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54323993
5-[[4-(tert-butylamino)-3-hydroxybutyl]carbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550904

Frequently Asked Questions

What is the IUPAC name of 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide?
The IUPAC name of 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide (CID 54215356) is 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide is NC(=O)c1c(OCc2cc(F)c(Cl)cc2F)nsc1NC(=O)NCCCN(CCO)CCO.
What is the InChIKey of 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide?
The InChIKey is PYUDCXWSZMJOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF2N5O5S/c20-12-9-13(21)11(8-14(12)22)10-32-17-15(16(23)30)18(33-26-17)25-19(31)24-2-1-3-27(4-6-28)5-7-29/h8-9,28-29H,1-7,10H2,(H2,23,30)(H2,24,25,31).
What are the key properties of 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide?
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide has a molecular weight of 507.95 g/mol, XLogP of 1.55, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(4-chloro-2,5-difluorophenyl)methoxy]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 54215356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).