(3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C20H30N4O3S — CID 28991433

IUPAC(3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCc1cc(C)cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCCN(C)C)[C@H]3S2)c1
InChIInChI=1S/C20H30N4O3S/c1-11-7-12(2)9-13(8-11)22-20-23-16-17(26)15(25)10-14(18(16)28-20)19(27)21-5-6-24(3)4/h7-9,14-18,25-26H,5-6,10H2,1-4H3,(H,21,27)(H,22,23)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyZANLETHXXBFMTM-FLXSYLCISA-N
MW406.55 g/mol
LogP0.97
Rot. Bonds5

About (3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 28991433) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID28991433
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name(3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCc1cc(C)cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCCN(C)C)[C@H]3S2)c1
InChIInChI=1S/C20H30N4O3S/c1-11-7-12(2)9-13(8-11)22-20-23-16-17(26)15(25)10-14(18(16)28-20)19(27)21-5-6-24(3)4/h7-9,14-18,25-26H,5-6,10H2,1-4H3,(H,21,27)(H,22,23)/t14-,15+,16-,17-,18+/m0/s1
InChIKeyZANLETHXXBFMTM-FLXSYLCISA-N
XLogP0.97
TPSA97.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 28991433) is (3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is Cc1cc(C)cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCCN(C)C)[C@H]3S2)c1.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is ZANLETHXXBFMTM-FLXSYLCISA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-11-7-12(2)9-13(8-11)22-20-23-16-17(26)15(25)10-14(18(16)28-20)19(27)21-5-6-24(3)4/h7-9,14-18,25-26H,5-6,10H2,1-4H3,(H,21,27)(H,22,23)/t14-,15+,16-,17-,18+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 406.55 g/mol, XLogP of 0.97, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 28991433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).