3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynylpropanamide

C18H18F2N4OS2 — CID 118029832

IUPAC3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynylpropanamide
SMILESC#CCN(C(=O)CCSCC1CC1(F)F)c1sc(-c2cncnc2)nc1C
InChIInChI=1S/C18H18F2N4OS2/c1-3-5-24(15(25)4-6-26-10-14-7-18(14,19)20)17-12(2)23-16(27-17)13-8-21-11-22-9-13/h1,8-9,11,14H,4-7,10H2,2H3
InChIKeyGXRDKUXZXAHICH-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.65
Rot. Bonds8

About 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynylpropanamide

3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynylpropanamide (PubChem CID 118029832) has the molecular formula C18H18F2N4OS2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynylpropanamide
PubChem CID118029832
Molecular FormulaC18H18F2N4OS2
Molecular Weight408.50 g/mol
Exact Mass408.09
IUPAC Name3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynylpropanamide
SMILESC#CCN(C(=O)CCSCC1CC1(F)F)c1sc(-c2cncnc2)nc1C
InChIInChI=1S/C18H18F2N4OS2/c1-3-5-24(15(25)4-6-26-10-14-7-18(14,19)20)17-12(2)23-16(27-17)13-8-21-11-22-9-13/h1,8-9,11,14H,4-7,10H2,2H3
InChIKeyGXRDKUXZXAHICH-UHFFFAOYSA-N
XLogP3.65
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.65
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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Related Compounds

2-[5-[[4-(Cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 130419724
2-cyclopropyl-N-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide
CID 97936007
N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 118023281
N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfinyl)propanamide
CID 118023750
N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 118024108
N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 118029825
N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanethioamide
CID 118029831
N-but-3-yn-2-yl-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 118029834
tert-butyl N-methyl-N-[2-pyrimidin-5-yl-4-(trifluoromethyl)-1,3-thiazol-5-yl]carbamate
CID 131998562
N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-pent-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 139334105
N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-3-(3,3-difluorobutylsulfinyl)-N-prop-2-ynylpropanamide
CID 164118574
3-(2-Cyclopropylpyrimidin-5-yl)-1-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]urea
CID 126795095

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynylpropanamide?
The IUPAC name of 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynylpropanamide (CID 118029832) is 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynylpropanamide.
What is the SMILES notation for 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynylpropanamide?
The canonical SMILES for 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynylpropanamide is C#CCN(C(=O)CCSCC1CC1(F)F)c1sc(-c2cncnc2)nc1C.
What is the InChIKey of 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynylpropanamide?
The InChIKey is GXRDKUXZXAHICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4OS2/c1-3-5-24(15(25)4-6-26-10-14-7-18(14,19)20)17-12(2)23-16(27-17)13-8-21-11-22-9-13/h1,8-9,11,14H,4-7,10H2,2H3.
What are the key properties of 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynylpropanamide?
3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynylpropanamide has a molecular weight of 408.50 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 118029832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).