(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C21H21F3N4O4S — CID 40780818

IUPAC(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NCc1cccnc1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(OC(F)(F)F)cc3)S[C@@H]21
InChIInChI=1S/C21H21F3N4O4S/c22-21(23,24)32-13-5-3-12(4-6-13)27-20-28-16-17(30)15(29)8-14(18(16)33-20)19(31)26-10-11-2-1-7-25-9-11/h1-7,9,14-18,29-30H,8,10H2,(H,26,31)(H,27,28)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyRTCAOGLKSAFIPY-FLXSYLCISA-N
MW482.48 g/mol
LogP2.29
Rot. Bonds5

About (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 40780818) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID40780818
Molecular FormulaC21H21F3N4O4S
Molecular Weight482.48 g/mol
Exact Mass482.12
IUPAC Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NCc1cccnc1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(OC(F)(F)F)cc3)S[C@@H]21
InChIInChI=1S/C21H21F3N4O4S/c22-21(23,24)32-13-5-3-12(4-6-13)27-20-28-16-17(30)15(29)8-14(18(16)33-20)19(31)26-10-11-2-1-7-25-9-11/h1-7,9,14-18,29-30H,8,10H2,(H,26,31)(H,27,28)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyRTCAOGLKSAFIPY-FLXSYLCISA-N
XLogP2.29
TPSA116.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide with MolForge

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Related Compounds

(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780806
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 44716571
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991447
(3aS,4R,5R,7R,7aR)-N-(2-acetamidoethyl)-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780748
(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780794
(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780851
N-benzyl-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 49828511
4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74579784
N-benzyl-4,5-dihydroxy-N-methyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74736872
4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74736894
(3aR,4R,5R,7S,7aR)-N-benzyl-4,5-dihydroxy-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 162812745
(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163125597

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 40780818) is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is O=C(NCc1cccnc1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(OC(F)(F)F)cc3)S[C@@H]21.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is RTCAOGLKSAFIPY-FLXSYLCISA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c22-21(23,24)32-13-5-3-12(4-6-13)27-20-28-16-17(30)15(29)8-14(18(16)33-20)19(31)26-10-11-2-1-7-25-9-11/h1-7,9,14-18,29-30H,8,10H2,(H,26,31)(H,27,28)/t14-,15+,16-,17-,18+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 482.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 40780818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).