2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide

C27H28F3N5O5S2 — CID 135354112

IUPAC2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(Cc2ccc(OC(F)(F)F)cc2)c2ccc(C#N)cc2)nc1C(=O)NS(=O)(=O)CCCN1CCOCC1
InChIInChI=1S/C27H28F3N5O5S2/c1-19-24(25(36)33-42(37,38)16-2-11-34-12-14-39-15-13-34)32-26(41-19)35(22-7-3-20(17-31)4-8-22)18-21-5-9-23(10-6-21)40-27(28,29)30/h3-10H,2,11-16,18H2,1H3,(H,33,36)
InChIKeyYWLANDSIBCIJAY-UHFFFAOYSA-N
MW623.68 g/mol
LogP4.34
Rot. Bonds11

About 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide

2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide (PubChem CID 135354112) has the molecular formula C27H28F3N5O5S2 and a molecular weight of 623.68 g/mol. Its IUPAC name is 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide
PubChem CID135354112
Molecular FormulaC27H28F3N5O5S2
Molecular Weight623.68 g/mol
Exact Mass623.15
IUPAC Name2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide
SMILESCc1sc(N(Cc2ccc(OC(F)(F)F)cc2)c2ccc(C#N)cc2)nc1C(=O)NS(=O)(=O)CCCN1CCOCC1
InChIInChI=1S/C27H28F3N5O5S2/c1-19-24(25(36)33-42(37,38)16-2-11-34-12-14-39-15-13-34)32-26(41-19)35(22-7-3-20(17-31)4-8-22)18-21-5-9-23(10-6-21)40-27(28,29)30/h3-10H,2,11-16,18H2,1H3,(H,33,36)
InChIKeyYWLANDSIBCIJAY-UHFFFAOYSA-N
XLogP4.34
TPSA124.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.68
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide (CID 135354112) is 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide is Cc1sc(N(Cc2ccc(OC(F)(F)F)cc2)c2ccc(C#N)cc2)nc1C(=O)NS(=O)(=O)CCCN1CCOCC1.
What is the InChIKey of 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide?
The InChIKey is YWLANDSIBCIJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O5S2/c1-19-24(25(36)33-42(37,38)16-2-11-34-12-14-39-15-13-34)32-26(41-19)35(22-7-3-20(17-31)4-8-22)18-21-5-9-23(10-6-21)40-27(28,29)30/h3-10H,2,11-16,18H2,1H3,(H,33,36).
What are the key properties of 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide?
2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide has a molecular weight of 623.68 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]-5-methyl-N-(3-morpholin-4-ylpropylsulfonyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 135354112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).