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

C16H14ClF3N4OS2 — CID 118024108

IUPACN-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESC#CCN(C(=O)CCSCCC(F)(F)F)c1sc(-c2cncnc2)nc1Cl
InChIInChI=1S/C16H14ClF3N4OS2/c1-2-5-24(12(25)3-6-26-7-4-16(18,19)20)15-13(17)23-14(27-15)11-8-21-10-22-9-11/h1,8-10H,3-7H2
InChIKeyYWMYKPPVYMFWDR-UHFFFAOYSA-N
MW434.90 g/mol
LogP4.30
Rot. Bonds8

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

N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide (PubChem CID 118024108) has the molecular formula C16H14ClF3N4OS2 and a molecular weight of 434.90 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-trifluoropropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
PubChem CID118024108
Molecular FormulaC16H14ClF3N4OS2
Molecular Weight434.90 g/mol
Exact Mass434.02
IUPAC NameN-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
SMILESC#CCN(C(=O)CCSCCC(F)(F)F)c1sc(-c2cncnc2)nc1Cl
InChIInChI=1S/C16H14ClF3N4OS2/c1-2-5-24(12(25)3-6-26-7-4-16(18,19)20)15-13(17)23-14(27-15)11-8-21-10-22-9-11/h1,8-10H,3-7H2
InChIKeyYWMYKPPVYMFWDR-UHFFFAOYSA-N
XLogP4.30
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-trifluoropropylsulfanyl)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-trifluoropropylsulfanyl)propanamide (CID 118024108) is N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)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-trifluoropropylsulfanyl)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-trifluoropropylsulfanyl)propanamide is C#CCN(C(=O)CCSCCC(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-trifluoropropylsulfanyl)propanamide?
The InChIKey is YWMYKPPVYMFWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4OS2/c1-2-5-24(12(25)3-6-26-7-4-16(18,19)20)15-13(17)23-14(27-15)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-trifluoropropylsulfanyl)propanamide?
N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide has a molecular weight of 434.90 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-trifluoropropylsulfanyl)propanamide is sourced from PubChem (CID 118024108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).