N-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-oxo-prop-2-ynyl-(3,3,3-trifluoropropyl)-λ6-sulfanyl]propanamide

C16H16ClF3N4O2S2 — CID 153320625

IUPACN-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-oxo-prop-2-ynyl-(3,3,3-trifluoropropyl)-λ6-sulfanyl]propanamide
SMILESC#CCS(=O)(CCC(F)(F)F)(NC(=O)CC)c1sc(-c2cncnc2)nc1Cl
InChIInChI=1S/C16H16ClF3N4O2S2/c1-3-6-28(26,24-12(25)4-2,7-5-16(18,19)20)15-13(17)23-14(27-15)11-8-21-10-22-9-11/h1,8-10H,4-7H2,2H3,(H,24,25,26)
InChIKeyVHAUQOJDGFIRJH-UHFFFAOYSA-N
MW452.91 g/mol
LogP3.46
Rot. Bonds7

About N-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-oxo-prop-2-ynyl-(3,3,3-trifluoropropyl)-λ6-sulfanyl]propanamide

N-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-oxo-prop-2-ynyl-(3,3,3-trifluoropropyl)-λ6-sulfanyl]propanamide (PubChem CID 153320625) has the molecular formula C16H16ClF3N4O2S2 and a molecular weight of 452.91 g/mol. Its IUPAC name is N-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-oxo-prop-2-ynyl-(3,3,3-trifluoropropyl)-λ6-sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-oxo-prop-2-ynyl-(3,3,3-trifluoropropyl)-λ6-sulfanyl]propanamide
PubChem CID153320625
Molecular FormulaC16H16ClF3N4O2S2
Molecular Weight452.91 g/mol
Exact Mass452.04
IUPAC NameN-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-oxo-prop-2-ynyl-(3,3,3-trifluoropropyl)-λ6-sulfanyl]propanamide
SMILESC#CCS(=O)(CCC(F)(F)F)(NC(=O)CC)c1sc(-c2cncnc2)nc1Cl
InChIInChI=1S/C16H16ClF3N4O2S2/c1-3-6-28(26,24-12(25)4-2,7-5-16(18,19)20)15-13(17)23-14(27-15)11-8-21-10-22-9-11/h1,8-10H,4-7H2,2H3,(H,24,25,26)
InChIKeyVHAUQOJDGFIRJH-UHFFFAOYSA-N
XLogP3.46
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-oxo-prop-2-ynyl-(3,3,3-trifluoropropyl)-λ6-sulfanyl]propanamide?
The IUPAC name of N-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-oxo-prop-2-ynyl-(3,3,3-trifluoropropyl)-λ6-sulfanyl]propanamide (CID 153320625) is N-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-oxo-prop-2-ynyl-(3,3,3-trifluoropropyl)-λ6-sulfanyl]propanamide.
What is the SMILES notation for N-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-oxo-prop-2-ynyl-(3,3,3-trifluoropropyl)-λ6-sulfanyl]propanamide?
The canonical SMILES for N-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-oxo-prop-2-ynyl-(3,3,3-trifluoropropyl)-λ6-sulfanyl]propanamide is C#CCS(=O)(CCC(F)(F)F)(NC(=O)CC)c1sc(-c2cncnc2)nc1Cl.
What is the InChIKey of N-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-oxo-prop-2-ynyl-(3,3,3-trifluoropropyl)-λ6-sulfanyl]propanamide?
The InChIKey is VHAUQOJDGFIRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4O2S2/c1-3-6-28(26,24-12(25)4-2,7-5-16(18,19)20)15-13(17)23-14(27-15)11-8-21-10-22-9-11/h1,8-10H,4-7H2,2H3,(H,24,25,26).
What are the key properties of N-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-oxo-prop-2-ynyl-(3,3,3-trifluoropropyl)-λ6-sulfanyl]propanamide?
N-[(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-oxo-prop-2-ynyl-(3,3,3-trifluoropropyl)-λ6-sulfanyl]propanamide has a molecular weight of 452.91 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 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)-oxo-prop-2-ynyl-(3,3,3-trifluoropropyl)-λ6-sulfanyl]propanamide is sourced from PubChem (CID 153320625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).