3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide

C17H22ClN5O4S2 — CID 54386247

IUPAC3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2ccc(Cl)s2)nsc1NC(=O)NCCCN1CCOCC1
InChIInChI=1S/C17H22ClN5O4S2/c18-12-3-2-11(28-12)10-27-15-13(14(19)24)16(29-22-15)21-17(25)20-4-1-5-23-6-8-26-9-7-23/h2-3H,1,4-10H2,(H2,19,24)(H2,20,21,25)
InChIKeyVDLKCQOCOOPCFV-UHFFFAOYSA-N
MW459.98 g/mol
LogP2.38
Rot. Bonds9

About 3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide

3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide (PubChem CID 54386247) has the molecular formula C17H22ClN5O4S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
PubChem CID54386247
Molecular FormulaC17H22ClN5O4S2
Molecular Weight459.98 g/mol
Exact Mass459.08
IUPAC Name3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2ccc(Cl)s2)nsc1NC(=O)NCCCN1CCOCC1
InChIInChI=1S/C17H22ClN5O4S2/c18-12-3-2-11(28-12)10-27-15-13(14(19)24)16(29-22-15)21-17(25)20-4-1-5-23-6-8-26-9-7-23/h2-3H,1,4-10H2,(H2,19,24)(H2,20,21,25)
InChIKeyVDLKCQOCOOPCFV-UHFFFAOYSA-N
XLogP2.38
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-fluoro-2,4-dimethylphenyl)methoxy]-5-(2-morpholin-4-ylethylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54266523
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54302571
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54355050
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18550680
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549827
CID 123470642
CID 123470642
5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 10052189
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 10099054
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54230900
3-[(2,4-dimethylphenyl)methoxy]-5-[(2-hydroxy-3-morpholin-4-ylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54140611
3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 171829923
3-[(2,6-difluoro-4-methylideneboranylphenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 144720618

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide (CID 54386247) is 3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide is NC(=O)c1c(OCc2ccc(Cl)s2)nsc1NC(=O)NCCCN1CCOCC1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is VDLKCQOCOOPCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O4S2/c18-12-3-2-11(28-12)10-27-15-13(14(19)24)16(29-22-15)21-17(25)20-4-1-5-23-6-8-26-9-7-23/h2-3H,1,4-10H2,(H2,19,24)(H2,20,21,25).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 459.98 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methoxy]-5-(3-morpholin-4-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 54386247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).