(3R)-N-(1-adamantyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide

C22H26N2OS — CID 14925493

IUPAC(3R)-N-(1-adamantyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)[C@H]1Cc2c(sc3ccccc23)CN1
InChIInChI=1S/C22H26N2OS/c25-21(24-22-9-13-5-14(10-22)7-15(6-13)11-22)18-8-17-16-3-1-2-4-19(16)26-20(17)12-23-18/h1-4,13-15,18,23H,5-12H2,(H,24,25)/t13?,14?,15?,18-,22?/m1/s1
InChIKeyZJWASLVYEOXHPE-IYZRDUGGSA-N
MW366.53 g/mol
LogP4.00
Rot. Bonds2

About (3R)-N-(1-adamantyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide

(3R)-N-(1-adamantyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide (PubChem CID 14925493) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is (3R)-N-(1-adamantyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(1-adamantyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide
PubChem CID14925493
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name(3R)-N-(1-adamantyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)[C@H]1Cc2c(sc3ccccc23)CN1
InChIInChI=1S/C22H26N2OS/c25-21(24-22-9-13-5-14(10-22)7-15(6-13)11-22)18-8-17-16-3-1-2-4-19(16)26-20(17)12-23-18/h1-4,13-15,18,23H,5-12H2,(H,24,25)/t13?,14?,15?,18-,22?/m1/s1
InChIKeyZJWASLVYEOXHPE-IYZRDUGGSA-N
XLogP4.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1-adamantyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of (3R)-N-(1-adamantyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide (CID 14925493) is (3R)-N-(1-adamantyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for (3R)-N-(1-adamantyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for (3R)-N-(1-adamantyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)[C@H]1Cc2c(sc3ccccc23)CN1.
What is the InChIKey of (3R)-N-(1-adamantyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide?
The InChIKey is ZJWASLVYEOXHPE-IYZRDUGGSA-N. The full InChI is InChI=1S/C22H26N2OS/c25-21(24-22-9-13-5-14(10-22)7-15(6-13)11-22)18-8-17-16-3-1-2-4-19(16)26-20(17)12-23-18/h1-4,13-15,18,23H,5-12H2,(H,24,25)/t13?,14?,15?,18-,22?/m1/s1.
What are the key properties of (3R)-N-(1-adamantyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide?
(3R)-N-(1-adamantyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide has a molecular weight of 366.53 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1-adamantyl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 14925493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).