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

C24H30N4O4S — CID 11940049

IUPAC(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NCCN1CCOCC1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc4ccccc34)S[C@@H]21
InChIInChI=1S/C24H30N4O4S/c29-19-14-17(23(31)25-8-9-28-10-12-32-13-11-28)22-20(21(19)30)27-24(33-22)26-18-7-3-5-15-4-1-2-6-16(15)18/h1-7,17,19-22,29-30H,8-14H2,(H,25,31)(H,26,27)/t17-,19+,20-,21-,22+/m0/s1
InChIKeyFZNDUAQRMCRXEC-WFMNFSIZSA-N
MW470.60 g/mol
LogP1.28
Rot. Bonds5

About (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylamino)-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-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 11940049) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylamino)-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-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID11940049
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NCCN1CCOCC1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc4ccccc34)S[C@@H]21
InChIInChI=1S/C24H30N4O4S/c29-19-14-17(23(31)25-8-9-28-10-12-32-13-11-28)22-20(21(19)30)27-24(33-22)26-18-7-3-5-15-4-1-2-6-16(15)18/h1-7,17,19-22,29-30H,8-14H2,(H,25,31)(H,26,27)/t17-,19+,20-,21-,22+/m0/s1
InChIKeyFZNDUAQRMCRXEC-WFMNFSIZSA-N
XLogP1.28
TPSA106.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylamino)-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)-2-(4-fluoroanilino)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 25390514
(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylsulfanylanilino)-N-(2-morpholin-4-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163157931
1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylthiourea
CID 2907680
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-N-(2-morpholin-4-ylethyl)-3-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 28991420
N-(2-morpholin-4-ylethyl)-5-phenylpyrazolidine-3-carboxamide
CID 74653698
1-N-(2,6-difluorophenyl)-2-N-(2-morpholin-4-ylethyl)cyclopropane-1,2-dicarboxamide
CID 109133956
1-[2-(aziridin-1-yl)ethyl]-3-naphthalen-1-ylurea
CID 598105
2-fluoren-9-ylidene-N-(2-morpholin-4-ylethyl)acetamide
CID 58938044
4-methyl-2-(2-morpholin-4-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114390357
1-N-(4-ethylphenyl)-2-N-(2-morpholin-4-ylethyl)cyclopropane-1,2-dicarboxamide
CID 109133886
N-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-8-carboxamide
CID 113200718
2-chloro-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
CID 117094318

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylamino)-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-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 11940049) is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylamino)-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-(naphthalen-1-ylamino)-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-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is O=C(NCCN1CCOCC1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc4ccccc34)S[C@@H]21.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is FZNDUAQRMCRXEC-WFMNFSIZSA-N. The full InChI is InChI=1S/C24H30N4O4S/c29-19-14-17(23(31)25-8-9-28-10-12-32-13-11-28)22-20(21(19)30)27-24(33-22)26-18-7-3-5-15-4-1-2-6-16(15)18/h1-7,17,19-22,29-30H,8-14H2,(H,25,31)(H,26,27)/t17-,19+,20-,21-,22+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylamino)-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-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 470.60 g/mol, XLogP of 1.28, 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-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 11940049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).