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

C16H18ClF3N4O3S2 — CID 162575529

IUPACN-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
SMILESCCCN(C(=O)CCS(=O)(=O)CCC(F)(F)F)c1sc(-c2cncnc2)nc1Cl
InChIInChI=1S/C16H18ClF3N4O3S2/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/h8-10H,2-7H2,1H3
InChIKeyYSRKSSCHYJPGOS-UHFFFAOYSA-N
MW470.93 g/mol
LogP3.75
Rot. Bonds9

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

N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide (PubChem CID 162575529) has the molecular formula C16H18ClF3N4O3S2 and a molecular weight of 470.93 g/mol. Its IUPAC name is N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
PubChem CID162575529
Molecular FormulaC16H18ClF3N4O3S2
Molecular Weight470.93 g/mol
Exact Mass470.05
IUPAC NameN-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide
SMILESCCCN(C(=O)CCS(=O)(=O)CCC(F)(F)F)c1sc(-c2cncnc2)nc1Cl
InChIInChI=1S/C16H18ClF3N4O3S2/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/h8-10H,2-7H2,1H3
InChIKeyYSRKSSCHYJPGOS-UHFFFAOYSA-N
XLogP3.75
TPSA93.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-propyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide?
The IUPAC name of N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide (CID 162575529) is N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-propyl-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-propyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide?
The canonical SMILES for N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide is CCCN(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-propyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide?
The InChIKey is YSRKSSCHYJPGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4O3S2/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/h8-10H,2-7H2,1H3.
What are the key properties of N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide?
N-(4-chloro-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-propyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide has a molecular weight of 470.93 g/mol, XLogP of 3.75, 9 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-propyl-3-(3,3,3-trifluoropropylsulfonyl)propanamide is sourced from PubChem (CID 162575529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).