3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C21H29N3O3S — CID 73147960

IUPAC3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESNC(=O)C1CC(O)C(O)C2C1S/C(=N\c1ccccc1)N2CC1CCCCC1
InChIInChI=1S/C21H29N3O3S/c22-20(27)15-11-16(25)18(26)17-19(15)28-21(23-14-9-5-2-6-10-14)24(17)12-13-7-3-1-4-8-13/h2,5-6,9-10,13,15-19,25-26H,1,3-4,7-8,11-12H2,(H2,22,27)/b23-21-
InChIKeyZFYAJBXYXPVPNM-LNVKXUELSA-N
MW403.55 g/mol
LogP2.27
Rot. Bonds4

About 3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 73147960) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID73147960
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESNC(=O)C1CC(O)C(O)C2C1S/C(=N\c1ccccc1)N2CC1CCCCC1
InChIInChI=1S/C21H29N3O3S/c22-20(27)15-11-16(25)18(26)17-19(15)28-21(23-14-9-5-2-6-10-14)24(17)12-13-7-3-1-4-8-13/h2,5-6,9-10,13,15-19,25-26H,1,3-4,7-8,11-12H2,(H2,22,27)/b23-21-
InChIKeyZFYAJBXYXPVPNM-LNVKXUELSA-N
XLogP2.27
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3aR,4R,5R,7R,7aR)-2-(4-chlorophenyl)imino-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 162807863
(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
CID 5327218
benzyl 3-tert-butyl-2-phenylimino-1,3-thiazinane-6-carboxylate
CID 10385253
[(1R,2R,3R,4S)-2,4-dihydroxy-3-(4-phenylpiperazin-1-yl)cyclopentyl]urea
CID 155902271
2-[(5S)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 1280321
2-[(5S)-3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 2372205
N'-phenyl-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboximidamide
CID 63009752
2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid
CID 63067209
2-phenylcyclobutane-1-carboxamide
CID 132565333
(1R,2R,6R,7R,11R)-5-benzyl-3-(cyclohexylmethyl)-11-hydroxy-4-sulfanylidene-8-oxa-3,5-diazatricyclo[5.2.2.02,6]undecan-9-one
CID 11941233
4-(cyclopropylmethyl)-N'-phenylpiperazine-1-carboximidamide
CID 62362512
[2-[(2-cyclohexylethylamino)methyl]phenyl]urea;hydrochloride
CID 162332633

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of 3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 73147960) is 3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for 3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for 3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is NC(=O)C1CC(O)C(O)C2C1S/C(=N\c1ccccc1)N2CC1CCCCC1.
What is the InChIKey of 3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is ZFYAJBXYXPVPNM-LNVKXUELSA-N. The full InChI is InChI=1S/C21H29N3O3S/c22-20(27)15-11-16(25)18(26)17-19(15)28-21(23-14-9-5-2-6-10-14)24(17)12-13-7-3-1-4-8-13/h2,5-6,9-10,13,15-19,25-26H,1,3-4,7-8,11-12H2,(H2,22,27)/b23-21-.
What are the key properties of 3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 73147960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).