N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide

C16H14ClF3N4O3S2 — CID 118023281

IUPACN-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
SMILESC#CCN(C(=O)CCS(=O)(=O)CCC(F)(F)F)c1sc(-c2cncnc2)nc1Cl
InChIInChI=1S/C16H14ClF3N4O3S2/c1-2-5-24(12(25)3-6-29(26,27)7-4-16(18,19)20)15-13(17)23-14(28-15)11-8-21-10-22-9-11/h1,8-10H,3-7H2
InChIKeyHZQLDFSVPRWGBJ-UHFFFAOYSA-N
MW466.89 g/mol
LogP2.98
Rot. Bonds8

About N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide

N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide (PubChem CID 118023281) has the molecular formula C16H14ClF3N4O3S2 and a molecular weight of 466.89 g/mol. Its IUPAC name is N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
PubChem CID118023281
Molecular FormulaC16H14ClF3N4O3S2
Molecular Weight466.89 g/mol
Exact Mass466.01
IUPAC NameN-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
SMILESC#CCN(C(=O)CCS(=O)(=O)CCC(F)(F)F)c1sc(-c2cncnc2)nc1Cl
InChIInChI=1S/C16H14ClF3N4O3S2/c1-2-5-24(12(25)3-6-29(26,27)7-4-16(18,19)20)15-13(17)23-14(28-15)11-8-21-10-22-9-11/h1,8-10H,3-7H2
InChIKeyHZQLDFSVPRWGBJ-UHFFFAOYSA-N
XLogP2.98
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide?
The IUPAC name of N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide (CID 118023281) is N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide.
What is the SMILES notation for N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide?
The canonical SMILES for N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide is C#CCN(C(=O)CCS(=O)(=O)CCC(F)(F)F)c1sc(-c2cncnc2)nc1Cl.
What is the InChIKey of N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide?
The InChIKey is HZQLDFSVPRWGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O3S2/c1-2-5-24(12(25)3-6-29(26,27)7-4-16(18,19)20)15-13(17)23-14(28-15)11-8-21-10-22-9-11/h1,8-10H,3-7H2.
What are the key properties of N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide?
N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide has a molecular weight of 466.89 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide is sourced from PubChem (CID 118023281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).