N-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide

C20H22F2N6O4S2 — CID 156744666

IUPACN-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide
SMILESC[C@H](NC(=O)c1cc(OC(F)F)cc(S(C)(=O)=O)c1)c1nc(C2CC2)nn1-c1ncc(CN)s1
InChIInChI=1S/C20H22F2N6O4S2/c1-10(17-26-16(11-3-4-11)27-28(17)20-24-9-14(8-23)33-20)25-18(29)12-5-13(32-19(21)22)7-15(6-12)34(2,30)31/h5-7,9-11,19H,3-4,8,23H2,1-2H3,(H,25,29)/t10-/m0/s1
InChIKeyOWEVGVXXHCUICF-JTQLQIEISA-N
MW512.56 g/mol
LogP2.56
Rot. Bonds9

About N-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide

N-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide (PubChem CID 156744666) has the molecular formula C20H22F2N6O4S2 and a molecular weight of 512.56 g/mol. Its IUPAC name is N-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide
PubChem CID156744666
Molecular FormulaC20H22F2N6O4S2
Molecular Weight512.56 g/mol
Exact Mass512.11
IUPAC NameN-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide
SMILESC[C@H](NC(=O)c1cc(OC(F)F)cc(S(C)(=O)=O)c1)c1nc(C2CC2)nn1-c1ncc(CN)s1
InChIInChI=1S/C20H22F2N6O4S2/c1-10(17-26-16(11-3-4-11)27-28(17)20-24-9-14(8-23)33-20)25-18(29)12-5-13(32-19(21)22)7-15(6-12)34(2,30)31/h5-7,9-11,19H,3-4,8,23H2,1-2H3,(H,25,29)/t10-/m0/s1
InChIKeyOWEVGVXXHCUICF-JTQLQIEISA-N
XLogP2.56
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide with MolForge

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Related Compounds

6-[5-[(1S)-1-[[3,5-bis(difluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838733
2-[5-[(1S)-1-[[3-chloro-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 156744752
3,5-dibromo-N-[(1S)-1-[5-cyclopropyl-2-[5-[(E)-3-methylpent-3-enoyl]-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156744782
2-[3-methoxy-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
CID 156744680
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide
CID 164930696
N-[1-[2-(5-cyano-2-pyridinyl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 162502491
N-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylbenzamide;ethane
CID 156744783
3-chloro-5-(2-cyanopropan-2-yl)-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156832663
N-cyclopropyl-2-[5-[(1S)-1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 167376966
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide
CID 164930573
2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
CID 156744776
6-[5-[(1S)-1-[[3-bromo-5-(difluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methylpyrimidine-4-carboxamide
CID 166838729

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide?
The IUPAC name of N-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide (CID 156744666) is N-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide is C[C@H](NC(=O)c1cc(OC(F)F)cc(S(C)(=O)=O)c1)c1nc(C2CC2)nn1-c1ncc(CN)s1.
What is the InChIKey of N-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide?
The InChIKey is OWEVGVXXHCUICF-JTQLQIEISA-N. The full InChI is InChI=1S/C20H22F2N6O4S2/c1-10(17-26-16(11-3-4-11)27-28(17)20-24-9-14(8-23)33-20)25-18(29)12-5-13(32-19(21)22)7-15(6-12)34(2,30)31/h5-7,9-11,19H,3-4,8,23H2,1-2H3,(H,25,29)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide?
N-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide has a molecular weight of 512.56 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-[5-(aminomethyl)-1,3-thiazol-2-yl]-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]-3-(difluoromethoxy)-5-methylsulfonylbenzamide is sourced from PubChem (CID 156744666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).