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

C23H30N6O4S — CID 28991448

IUPAC(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-pyrazol-1-ylanilino)-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(Nc3ccc(-n4cccn4)cc3)S[C@@H]21
InChIInChI=1S/C23H30N6O4S/c30-18-14-17(22(32)24-7-9-28-10-12-33-13-11-28)21-19(20(18)31)27-23(34-21)26-15-2-4-16(5-3-15)29-8-1-6-25-29/h1-6,8,17-21,30-31H,7,9-14H2,(H,24,32)(H,26,27)/t17-,18+,19-,20-,21+/m0/s1
InChIKeyJOMFDPOEKXWKPW-HGJUEJDCSA-N
MW486.60 g/mol
LogP0.31
Rot. Bonds6

About (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-pyrazol-1-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-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 28991448) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-pyrazol-1-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-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID28991448
Molecular FormulaC23H30N6O4S
Molecular Weight486.60 g/mol
Exact Mass486.20
IUPAC Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-pyrazol-1-ylanilino)-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(Nc3ccc(-n4cccn4)cc3)S[C@@H]21
InChIInChI=1S/C23H30N6O4S/c30-18-14-17(22(32)24-7-9-28-10-12-33-13-11-28)21-19(20(18)31)27-23(34-21)26-15-2-4-16(5-3-15)29-8-1-6-25-29/h1-6,8,17-21,30-31H,7,9-14H2,(H,24,32)(H,26,27)/t17-,18+,19-,20-,21+/m0/s1
InChIKeyJOMFDPOEKXWKPW-HGJUEJDCSA-N
XLogP0.31
TPSA124.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-pyrazol-1-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-pyrazol-1-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-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 28991448) is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-pyrazol-1-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-pyrazol-1-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-pyrazol-1-ylanilino)-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(Nc3ccc(-n4cccn4)cc3)S[C@@H]21.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is JOMFDPOEKXWKPW-HGJUEJDCSA-N. The full InChI is InChI=1S/C23H30N6O4S/c30-18-14-17(22(32)24-7-9-28-10-12-33-13-11-28)21-19(20(18)31)27-23(34-21)26-15-2-4-16(5-3-15)29-8-1-6-25-29/h1-6,8,17-21,30-31H,7,9-14H2,(H,24,32)(H,26,27)/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-pyrazol-1-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-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 486.60 g/mol, XLogP of 0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 10 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-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 28991448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).