N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide

C20H24ClNOS — CID 18120449

IUPACN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide
SMILESO=C(NC1CCSc2ccc(Cl)cc21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24ClNOS/c21-15-1-2-18-16(8-15)17(3-4-24-18)22-19(23)20-9-12-5-13(10-20)7-14(6-12)11-20/h1-2,8,12-14,17H,3-7,9-11H2,(H,22,23)
InChIKeyKXSQVEQMVPTPHY-UHFFFAOYSA-N
MW361.94 g/mol
LogP5.21
Rot. Bonds2

About N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide (PubChem CID 18120449) has the molecular formula C20H24ClNOS and a molecular weight of 361.94 g/mol. Its IUPAC name is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide
PubChem CID18120449
Molecular FormulaC20H24ClNOS
Molecular Weight361.94 g/mol
Exact Mass361.13
IUPAC NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide
SMILESO=C(NC1CCSc2ccc(Cl)cc21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24ClNOS/c21-15-1-2-18-16(8-15)17(3-4-24-18)22-19(23)20-9-12-5-13(10-20)7-14(6-12)11-20/h1-2,8,12-14,17H,3-7,9-11H2,(H,22,23)
InChIKeyKXSQVEQMVPTPHY-UHFFFAOYSA-N
XLogP5.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.94
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2,2,2-trifluoroacetamide
CID 62492313
(5R,7R)-3-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide
CID 99854312
(5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide
CID 98318255
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)piperidine-4-carboxamide
CID 43709277
4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 60697768
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)pyridine-4-carboxamide
CID 17479306
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(methylamino)acetamide;hydrochloride
CID 119696427
4-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)cyclohexane-1-carboxamide
CID 60850857
1-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103958
5-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)furan-2-carboxamide
CID 60697597
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylsulfanylpropanamide
CID 43045487
2-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylbutanamide
CID 43699787

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide?
The IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide (CID 18120449) is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide is O=C(NC1CCSc2ccc(Cl)cc21)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide?
The InChIKey is KXSQVEQMVPTPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNOS/c21-15-1-2-18-16(8-15)17(3-4-24-18)22-19(23)20-9-12-5-13(10-20)7-14(6-12)11-20/h1-2,8,12-14,17H,3-7,9-11H2,(H,22,23).
What are the key properties of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide?
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide has a molecular weight of 361.94 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide is sourced from PubChem (CID 18120449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).