N-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide

C25H36N2OS — CID 162525387

IUPACN-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide
SMILESCSCC12CC3CC(c4ccccc4)(CC(C1)C3C(=O)NC1CCC(N)CC1)C2
InChIInChI=1S/C25H36N2OS/c1-29-16-24-11-17-13-25(15-24,19-5-3-2-4-6-19)14-18(12-24)22(17)23(28)27-21-9-7-20(26)8-10-21/h2-6,17-18,20-22H,7-16,26H2,1H3,(H,27,28)
InChIKeyRZNMTLZJWPVXOO-UHFFFAOYSA-N
MW412.64 g/mol
LogP4.50
Rot. Bonds5

About N-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide

N-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide (PubChem CID 162525387) has the molecular formula C25H36N2OS and a molecular weight of 412.64 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide
PubChem CID162525387
Molecular FormulaC25H36N2OS
Molecular Weight412.64 g/mol
Exact Mass412.25
IUPAC NameN-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide
SMILESCSCC12CC3CC(c4ccccc4)(CC(C1)C3C(=O)NC1CCC(N)CC1)C2
InChIInChI=1S/C25H36N2OS/c1-29-16-24-11-17-13-25(15-24,19-5-3-2-4-6-19)14-18(12-24)22(17)23(28)27-21-9-7-20(26)8-10-21/h2-6,17-18,20-22H,7-16,26H2,1H3,(H,27,28)
InChIKeyRZNMTLZJWPVXOO-UHFFFAOYSA-N
XLogP4.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.64
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide
CID 162525661
(7R)-N-(4-aminocyclohexyl)-6-ethyl-3-phenyladamantane-1-carboxamide
CID 162754679
N-(4-aminocyclohexyl)-6-(2-methoxyethyl)-3-phenyladamantane-1-carboxamide
CID 175633706
N-(4-aminocyclohexyl)-6-(methylsulfanylmethyl)-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide
CID 162525888
(3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide
CID 137436155
N-(4-aminocyclohexyl)-1-phenyl-6-propyltricyclo[3.3.1.03,7]nonane-3-carbothioamide
CID 166908976
N-(4-aminocyclohexyl)-3-phenyl-6-(3,3,3-trifluoropropylidene)adamantane-1-carboxamide
CID 162525365
N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide
CID 162525714
N-(4-aminocyclohexyl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 152871733
methyl 7-[(4-aminocyclohexyl)carbamoyl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxylate
CID 130269040
N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide
CID 171762346
N-(4-aminocyclohexyl)-3-(4,4-difluoro-1-phenyl-3-bicyclo[3.3.1]nonanyl)propanamide
CID 175632824

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide (CID 162525387) is N-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide is CSCC12CC3CC(c4ccccc4)(CC(C1)C3C(=O)NC1CCC(N)CC1)C2.
What is the InChIKey of N-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide?
The InChIKey is RZNMTLZJWPVXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2OS/c1-29-16-24-11-17-13-25(15-24,19-5-3-2-4-6-19)14-18(12-24)22(17)23(28)27-21-9-7-20(26)8-10-21/h2-6,17-18,20-22H,7-16,26H2,1H3,(H,27,28).
What are the key properties of N-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide?
N-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide has a molecular weight of 412.64 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-5-(methylsulfanylmethyl)-7-phenyladamantane-2-carboxamide is sourced from PubChem (CID 162525387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).