N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide

C29H31F3N6O2S2 — CID 144828105

IUPACN-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESN#CC1(NC(=O)C2CCCCC2)CC1.O=S1CCN(c2ccc(-c3cnc(-c4ccnc(C(F)(F)F)n4)s3)cc2)CC1
InChIInChI=1S/C18H15F3N4OS2.C11H16N2O/c19-18(20,21)17-22-6-5-14(24-17)16-23-11-15(27-16)12-1-3-13(4-2-12)25-7-9-28(26)10-8-25;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-6,11H,7-10H2;9H,1-7H2,(H,13,14)
InChIKeyNHSRSRPWLLQHNA-UHFFFAOYSA-N
MW616.74 g/mol
LogP5.59
Rot. Bonds5

About N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide

N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide (PubChem CID 144828105) has the molecular formula C29H31F3N6O2S2 and a molecular weight of 616.74 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide
PubChem CID144828105
Molecular FormulaC29H31F3N6O2S2
Molecular Weight616.74 g/mol
Exact Mass616.19
IUPAC NameN-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESN#CC1(NC(=O)C2CCCCC2)CC1.O=S1CCN(c2ccc(-c3cnc(-c4ccnc(C(F)(F)F)n4)s3)cc2)CC1
InChIInChI=1S/C18H15F3N4OS2.C11H16N2O/c19-18(20,21)17-22-6-5-14(24-17)16-23-11-15(27-16)12-1-3-13(4-2-12)25-7-9-28(26)10-8-25;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-6,11H,7-10H2;9H,1-7H2,(H,13,14)
InChIKeyNHSRSRPWLLQHNA-UHFFFAOYSA-N
XLogP5.59
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide?
The IUPAC name of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide (CID 144828105) is N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide is N#CC1(NC(=O)C2CCCCC2)CC1.O=S1CCN(c2ccc(-c3cnc(-c4ccnc(C(F)(F)F)n4)s3)cc2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide?
The InChIKey is NHSRSRPWLLQHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4OS2.C11H16N2O/c19-18(20,21)17-22-6-5-14(24-17)16-23-11-15(27-16)12-1-3-13(4-2-12)25-7-9-28(26)10-8-25;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-6,11H,7-10H2;9H,1-7H2,(H,13,14).
What are the key properties of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide?
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide has a molecular weight of 616.74 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;4-[4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 144828105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).