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

C21H28N6O3S — CID 28991435

IUPAC(3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(C)CCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(-n4cccn4)cc3)S[C@@H]21
InChIInChI=1S/C21H28N6O3S/c1-26(2)11-9-22-20(30)15-12-16(28)18(29)17-19(15)31-21(25-17)24-13-4-6-14(7-5-13)27-10-3-8-23-27/h3-8,10,15-19,28-29H,9,11-12H2,1-2H3,(H,22,30)(H,24,25)/t15-,16+,17-,18-,19+/m0/s1
InChIKeyDSQZRLKCRPVXOD-XCDZQEORSA-N
MW444.56 g/mol
LogP0.54
Rot. Bonds6

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

(3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 28991435) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-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)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID28991435
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name(3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(C)CCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(-n4cccn4)cc3)S[C@@H]21
InChIInChI=1S/C21H28N6O3S/c1-26(2)11-9-22-20(30)15-12-16(28)18(29)17-19(15)31-21(25-17)24-13-4-6-14(7-5-13)27-10-3-8-23-27/h3-8,10,15-19,28-29H,9,11-12H2,1-2H3,(H,22,30)(H,24,25)/t15-,16+,17-,18-,19+/m0/s1
InChIKeyDSQZRLKCRPVXOD-XCDZQEORSA-N
XLogP0.54
TPSA115.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-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-N-(2-morpholin-4-ylethyl)-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991448
(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780676
(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-N-(2-methoxyethyl)-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780697
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780734
(3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780808
(3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780809
(3aS,4R,5R,7R,7aR)-2-(3,5-dimethylanilino)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780815
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780828
1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
CID 40780892
N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74579773
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 74579785

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-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)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 28991435) is (3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-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)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-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)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is CN(C)CCNC(=O)[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)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is DSQZRLKCRPVXOD-XCDZQEORSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-26(2)11-9-22-20(30)15-12-16(28)18(29)17-19(15)31-21(25-17)24-13-4-6-14(7-5-13)27-10-3-8-23-27/h3-8,10,15-19,28-29H,9,11-12H2,1-2H3,(H,22,30)(H,24,25)/t15-,16+,17-,18-,19+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 0.54, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 28991435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).