(5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide

C20H24ClNOS — CID 98318255

IUPAC(5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide
SMILESO=C(N[C@@H]1CCSc2ccccc21)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C20H24ClNOS/c21-20-10-13-7-14(11-20)9-19(8-13,12-20)18(23)22-16-5-6-24-17-4-2-1-3-15(16)17/h1-4,13-14,16H,5-12H2,(H,22,23)/t13-,14-,16-,19?,20?/m1/s1
InChIKeyXIDJFIODDDAPIF-ZTZSKLLQSA-N
MW361.94 g/mol
LogP4.92
Rot. Bonds2

About (5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide

(5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide (PubChem CID 98318255) has the molecular formula C20H24ClNOS and a molecular weight of 361.94 g/mol. Its IUPAC name is (5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide
PubChem CID98318255
Molecular FormulaC20H24ClNOS
Molecular Weight361.94 g/mol
Exact Mass361.13
IUPAC Name(5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide
SMILESO=C(N[C@@H]1CCSc2ccccc21)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C20H24ClNOS/c21-20-10-13-7-14(11-20)9-19(8-13,12-20)18(23)22-16-5-6-24-17-4-2-1-3-15(16)17/h1-4,13-14,16H,5-12H2,(H,22,23)/t13-,14-,16-,19?,20?/m1/s1
InChIKeyXIDJFIODDDAPIF-ZTZSKLLQSA-N
XLogP4.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.94
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R)-3-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide
CID 99854312
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)adamantane-1-carboxamide
CID 18120449
2-(1-adamantyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 4785473
1-(aminomethyl)-N-(3,4-dihydro-2H-thiochromen-4-yl)cyclobutane-1-carboxamide
CID 115447459
1-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)cyclohexane-1-carboxamide
CID 43697767
(5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide
CID 98390702
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-iodobenzamide
CID 51173241
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-fluorophenyl)acetamide
CID 8933642
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(prop-2-enylamino)acetamide
CID 79285946
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 107903329
3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)cyclopentane-1-carboxamide
CID 66032874
4-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-3-methyloxolane-3-carboxamide
CID 66249629

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide (CID 98318255) is (5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide is O=C(N[C@@H]1CCSc2ccccc21)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide?
The InChIKey is XIDJFIODDDAPIF-ZTZSKLLQSA-N. The full InChI is InChI=1S/C20H24ClNOS/c21-20-10-13-7-14(11-20)9-19(8-13,12-20)18(23)22-16-5-6-24-17-4-2-1-3-15(16)17/h1-4,13-14,16H,5-12H2,(H,22,23)/t13-,14-,16-,19?,20?/m1/s1.
What are the key properties of (5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide?
(5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide has a molecular weight of 361.94 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-chloro-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 98318255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).