4-[(2S)-2-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

C22H28N4O3S2 — CID 145285356

IUPAC4-[(2S)-2-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2N1CC=CC[C@H]1C1CCCCC1
InChIInChI=1S/C22H28N4O3S2/c27-31(28,25-22-23-15-24-30-22)17-9-10-18-20(11-13-29-21(18)14-17)26-12-5-4-8-19(26)16-6-2-1-3-7-16/h4-5,9-10,14-16,19-20H,1-3,6-8,11-13H2,(H,23,24,25)/t19-,20?/m0/s1
InChIKeyKGHCVCLREZTGCM-XJDOXCRVSA-N
MW460.63 g/mol
LogP4.37
Rot. Bonds5

About 4-[(2S)-2-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide

4-[(2S)-2-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 145285356) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 4-[(2S)-2-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

Compound Name4-[(2S)-2-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
PubChem CID145285356
Molecular FormulaC22H28N4O3S2
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC Name4-[(2S)-2-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2N1CC=CC[C@H]1C1CCCCC1
InChIInChI=1S/C22H28N4O3S2/c27-31(28,25-22-23-15-24-30-22)17-9-10-18-20(11-13-29-21(18)14-17)26-12-5-4-8-19(26)16-6-2-1-3-7-16/h4-5,9-10,14-16,19-20H,1-3,6-8,11-13H2,(H,23,24,25)/t19-,20?/m0/s1
InChIKeyKGHCVCLREZTGCM-XJDOXCRVSA-N
XLogP4.37
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of 4-[(2S)-2-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 145285356) is 4-[(2S)-2-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for 4-[(2S)-2-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for 4-[(2S)-2-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ncns1)c1ccc2c(c1)OCCC2N1CC=CC[C@H]1C1CCCCC1.
What is the InChIKey of 4-[(2S)-2-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is KGHCVCLREZTGCM-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c27-31(28,25-22-23-15-24-30-22)17-9-10-18-20(11-13-29-21(18)14-17)26-12-5-4-8-19(26)16-6-2-1-3-7-16/h4-5,9-10,14-16,19-20H,1-3,6-8,11-13H2,(H,23,24,25)/t19-,20?/m0/s1.
What are the key properties of 4-[(2S)-2-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide?
4-[(2S)-2-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 460.63 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-N-(1,2,4-thiadiazol-5-yl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 145285356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).