N-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide

C30H32F4N4O3S2 — CID 177139172

IUPACN-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc2nc(N3C(C)CC3CSC)sc2c1C(=O)NC1C2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C30H32F4N4O3S2/c1-14-10-18(13-42-3)38(14)29-36-21-8-9-22(41-2)24(26(21)43-29)28(40)37-25-16-5-4-15(11-16)23(25)27(39)35-17-6-7-20(31)19(12-17)30(32,33)34/h6-9,12,14-16,18,23,25H,4-5,10-11,13H2,1-3H3,(H,35,39)(H,37,40)/t14?,15-,16?,18?,23+,25?/m1/s1
InChIKeyDJFIWXVTULQPOX-QAIOIFAYSA-N
MW636.74 g/mol
LogP6.58
Rot. Bonds8

About N-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide

N-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide (PubChem CID 177139172) has the molecular formula C30H32F4N4O3S2 and a molecular weight of 636.74 g/mol. Its IUPAC name is N-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide
PubChem CID177139172
Molecular FormulaC30H32F4N4O3S2
Molecular Weight636.74 g/mol
Exact Mass636.19
IUPAC NameN-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide
SMILESCOc1ccc2nc(N3C(C)CC3CSC)sc2c1C(=O)NC1C2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C30H32F4N4O3S2/c1-14-10-18(13-42-3)38(14)29-36-21-8-9-22(41-2)24(26(21)43-29)28(40)37-25-16-5-4-15(11-16)23(25)27(39)35-17-6-7-20(31)19(12-17)30(32,33)34/h6-9,12,14-16,18,23,25H,4-5,10-11,13H2,1-3H3,(H,35,39)(H,37,40)/t14?,15-,16?,18?,23+,25?/m1/s1
InChIKeyDJFIWXVTULQPOX-QAIOIFAYSA-N
XLogP6.58
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide?
The IUPAC name of N-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide (CID 177139172) is N-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide is COc1ccc2nc(N3C(C)CC3CSC)sc2c1C(=O)NC1C2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide?
The InChIKey is DJFIWXVTULQPOX-QAIOIFAYSA-N. The full InChI is InChI=1S/C30H32F4N4O3S2/c1-14-10-18(13-42-3)38(14)29-36-21-8-9-22(41-2)24(26(21)43-29)28(40)37-25-16-5-4-15(11-16)23(25)27(39)35-17-6-7-20(31)19(12-17)30(32,33)34/h6-9,12,14-16,18,23,25H,4-5,10-11,13H2,1-3H3,(H,35,39)(H,37,40)/t14?,15-,16?,18?,23+,25?/m1/s1.
What are the key properties of N-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide?
N-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide has a molecular weight of 636.74 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-6-methoxy-2-[2-methyl-4-(methylsulfanylmethyl)azetidin-1-yl]-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 177139172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).