2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butanamide

C22H21F3N4O3S2 — CID 138673525

IUPAC2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)c2)cc1)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H21F3N4O3S2/c1-2-18(19-12-33-21(28-19)29-34(31,32)17-7-8-17)20(30)27-16-5-3-13(4-6-16)14-9-15(11-26-10-14)22(23,24)25/h3-6,9-12,17-18H,2,7-8H2,1H3,(H,27,30)(H,28,29)
InChIKeyLNOMAHIVOOZCSX-UHFFFAOYSA-N
MW510.56 g/mol
LogP5.26
Rot. Bonds8

About 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butanamide

2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butanamide (PubChem CID 138673525) has the molecular formula C22H21F3N4O3S2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butanamide.

Molecular Properties

Compound Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butanamide
PubChem CID138673525
Molecular FormulaC22H21F3N4O3S2
Molecular Weight510.56 g/mol
Exact Mass510.10
IUPAC Name2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butanamide
SMILESCCC(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)c2)cc1)c1csc(NS(=O)(=O)C2CC2)n1
InChIInChI=1S/C22H21F3N4O3S2/c1-2-18(19-12-33-21(28-19)29-34(31,32)17-7-8-17)20(30)27-16-5-3-13(4-6-16)14-9-15(11-26-10-14)22(23,24)25/h3-6,9-12,17-18H,2,7-8H2,1H3,(H,27,30)(H,28,29)
InChIKeyLNOMAHIVOOZCSX-UHFFFAOYSA-N
XLogP5.26
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butanamide?
The IUPAC name of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butanamide (CID 138673525) is 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butanamide.
What is the SMILES notation for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butanamide?
The canonical SMILES for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butanamide is CCC(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)c2)cc1)c1csc(NS(=O)(=O)C2CC2)n1.
What is the InChIKey of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butanamide?
The InChIKey is LNOMAHIVOOZCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S2/c1-2-18(19-12-33-21(28-19)29-34(31,32)17-7-8-17)20(30)27-16-5-3-13(4-6-16)14-9-15(11-26-10-14)22(23,24)25/h3-6,9-12,17-18H,2,7-8H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butanamide?
2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butanamide has a molecular weight of 510.56 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylsulfonylamino)-1,3-thiazol-4-yl]-N-[4-[5-(trifluoromethyl)-3-pyridinyl]phenyl]butanamide is sourced from PubChem (CID 138673525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).