N-(4-chloro-2-pyrimidin-5-yl-2,5-dihydro-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfanyl)-N-prop-2-ynylpropanamide

C17H19ClF2N4OS2 — CID 123943119

IUPACN-(4-chloro-2-pyrimidin-5-yl-2,5-dihydro-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfanyl)-N-prop-2-ynylpropanamide
SMILESC#CCN(C(=O)CCSCCC(C)(F)F)C1SC(c2cncnc2)N=C1Cl
InChIInChI=1S/C17H19ClF2N4OS2/c1-3-6-24(13(25)4-7-26-8-5-17(2,19)20)16-14(18)23-15(27-16)12-9-21-11-22-10-12/h1,9-11,15-16H,4-8H2,2H3
InChIKeyPLHCMEQAFQKMQI-UHFFFAOYSA-N
MW432.95 g/mol
LogP3.82
Rot. Bonds9

About N-(4-chloro-2-pyrimidin-5-yl-2,5-dihydro-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfanyl)-N-prop-2-ynylpropanamide

N-(4-chloro-2-pyrimidin-5-yl-2,5-dihydro-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfanyl)-N-prop-2-ynylpropanamide (PubChem CID 123943119) has the molecular formula C17H19ClF2N4OS2 and a molecular weight of 432.95 g/mol. Its IUPAC name is N-(4-chloro-2-pyrimidin-5-yl-2,5-dihydro-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfanyl)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound NameN-(4-chloro-2-pyrimidin-5-yl-2,5-dihydro-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfanyl)-N-prop-2-ynylpropanamide
PubChem CID123943119
Molecular FormulaC17H19ClF2N4OS2
Molecular Weight432.95 g/mol
Exact Mass432.07
IUPAC NameN-(4-chloro-2-pyrimidin-5-yl-2,5-dihydro-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfanyl)-N-prop-2-ynylpropanamide
SMILESC#CCN(C(=O)CCSCCC(C)(F)F)C1SC(c2cncnc2)N=C1Cl
InChIInChI=1S/C17H19ClF2N4OS2/c1-3-6-24(13(25)4-7-26-8-5-17(2,19)20)16-14(18)23-15(27-16)12-9-21-11-22-10-12/h1,9-11,15-16H,4-8H2,2H3
InChIKeyPLHCMEQAFQKMQI-UHFFFAOYSA-N
XLogP3.82
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.82
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-2,5-dihydro-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfanyl)-N-prop-2-ynylpropanamide?
The IUPAC name of N-(4-chloro-2-pyrimidin-5-yl-2,5-dihydro-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfanyl)-N-prop-2-ynylpropanamide (CID 123943119) is N-(4-chloro-2-pyrimidin-5-yl-2,5-dihydro-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfanyl)-N-prop-2-ynylpropanamide.
What is the SMILES notation for N-(4-chloro-2-pyrimidin-5-yl-2,5-dihydro-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfanyl)-N-prop-2-ynylpropanamide?
The canonical SMILES for N-(4-chloro-2-pyrimidin-5-yl-2,5-dihydro-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfanyl)-N-prop-2-ynylpropanamide is C#CCN(C(=O)CCSCCC(C)(F)F)C1SC(c2cncnc2)N=C1Cl.
What is the InChIKey of N-(4-chloro-2-pyrimidin-5-yl-2,5-dihydro-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfanyl)-N-prop-2-ynylpropanamide?
The InChIKey is PLHCMEQAFQKMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4OS2/c1-3-6-24(13(25)4-7-26-8-5-17(2,19)20)16-14(18)23-15(27-16)12-9-21-11-22-10-12/h1,9-11,15-16H,4-8H2,2H3.
What are the key properties of N-(4-chloro-2-pyrimidin-5-yl-2,5-dihydro-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfanyl)-N-prop-2-ynylpropanamide?
N-(4-chloro-2-pyrimidin-5-yl-2,5-dihydro-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfanyl)-N-prop-2-ynylpropanamide has a molecular weight of 432.95 g/mol, XLogP of 3.82, 9 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-2,5-dihydro-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfanyl)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 123943119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).