(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C23H34N4O4S — CID 28991443

IUPAC(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCC(C)c1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCCN4CCOCC4)[C@H]3S2)cc1
InChIInChI=1S/C23H34N4O4S/c1-14(2)15-3-5-16(6-4-15)25-23-26-19-20(29)18(28)13-17(21(19)32-23)22(30)24-7-8-27-9-11-31-12-10-27/h3-6,14,17-21,28-29H,7-13H2,1-2H3,(H,24,30)(H,25,26)/t17-,18+,19-,20-,21+/m0/s1
InChIKeyIGUNCKSEFDEDGU-HGJUEJDCSA-N
MW462.62 g/mol
LogP1.25
Rot. Bonds6

About (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 28991443) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-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-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID28991443
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCC(C)c1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCCN4CCOCC4)[C@H]3S2)cc1
InChIInChI=1S/C23H34N4O4S/c1-14(2)15-3-5-16(6-4-15)25-23-26-19-20(29)18(28)13-17(21(19)32-23)22(30)24-7-8-27-9-11-31-12-10-27/h3-6,14,17-21,28-29H,7-13H2,1-2H3,(H,24,30)(H,25,26)/t17-,18+,19-,20-,21+/m0/s1
InChIKeyIGUNCKSEFDEDGU-HGJUEJDCSA-N
XLogP1.25
TPSA106.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-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)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-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-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 28991443) is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-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-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-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-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is CC(C)c1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCCN4CCOCC4)[C@H]3S2)cc1.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is IGUNCKSEFDEDGU-HGJUEJDCSA-N. The full InChI is InChI=1S/C23H34N4O4S/c1-14(2)15-3-5-16(6-4-15)25-23-26-19-20(29)18(28)13-17(21(19)32-23)22(30)24-7-8-27-9-11-31-12-10-27/h3-6,14,17-21,28-29H,7-13H2,1-2H3,(H,24,30)(H,25,26)/t17-,18+,19-,20-,21+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 1.25, 6 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-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 28991443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).