N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide

C19H23F3N4O4S2 — CID 11477412

IUPACN-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide
SMILESCC(=O)NCCCCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)s1
InChIInChI=1S/C19H23F3N4O4S2/c1-11-16(13-6-7-15(32(3,29)30)14(10-13)19(20,21)22)31-18(25-11)26-17(28)24-9-5-4-8-23-12(2)27/h6-7,10H,4-5,8-9H2,1-3H3,(H,23,27)(H2,24,25,26,28)
InChIKeyFEJOOCGKAXCCOW-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.58
Rot. Bonds8

About N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide

N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide (PubChem CID 11477412) has the molecular formula C19H23F3N4O4S2 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide
PubChem CID11477412
Molecular FormulaC19H23F3N4O4S2
Molecular Weight492.55 g/mol
Exact Mass492.11
IUPAC NameN-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide
SMILESCC(=O)NCCCCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)s1
InChIInChI=1S/C19H23F3N4O4S2/c1-11-16(13-6-7-15(32(3,29)30)14(10-13)19(20,21)22)31-18(25-11)26-17(28)24-9-5-4-8-23-12(2)27/h6-7,10H,4-5,8-9H2,1-3H3,(H,23,27)(H2,24,25,26,28)
InChIKeyFEJOOCGKAXCCOW-UHFFFAOYSA-N
XLogP3.58
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide?
The IUPAC name of N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide (CID 11477412) is N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide.
What is the SMILES notation for N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide?
The canonical SMILES for N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide is CC(=O)NCCCCNC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)s1.
What is the InChIKey of N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide?
The InChIKey is FEJOOCGKAXCCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O4S2/c1-11-16(13-6-7-15(32(3,29)30)14(10-13)19(20,21)22)31-18(25-11)26-17(28)24-9-5-4-8-23-12(2)27/h6-7,10H,4-5,8-9H2,1-3H3,(H,23,27)(H2,24,25,26,28).
What are the key properties of N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide?
N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide has a molecular weight of 492.55 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoylamino]butyl]acetamide is sourced from PubChem (CID 11477412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).