(5S,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide

C21H24ClNO2S — CID 26355464

IUPAC(5S,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
SMILESO=C(N(Cc1ccco1)Cc1cccs1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C21H24ClNO2S/c22-21-10-15-7-16(11-21)9-20(8-15,14-21)19(24)23(12-17-3-1-5-25-17)13-18-4-2-6-26-18/h1-6,15-16H,7-14H2/t15-,16+,20?,21?
InChIKeyAOKQBPHIDSLJFA-XBLGPDGASA-N
MW389.95 g/mol
LogP5.45
Rot. Bonds5

About (5S,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide

(5S,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide (PubChem CID 26355464) has the molecular formula C21H24ClNO2S and a molecular weight of 389.95 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
PubChem CID26355464
Molecular FormulaC21H24ClNO2S
Molecular Weight389.95 g/mol
Exact Mass389.12
IUPAC Name(5S,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
SMILESO=C(N(Cc1ccco1)Cc1cccs1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C21H24ClNO2S/c22-21-10-15-7-16(11-21)9-20(8-15,14-21)19(24)23(12-17-3-1-5-25-17)13-18-4-2-6-26-18/h1-6,15-16H,7-14H2/t15-,16+,20?,21?
InChIKeyAOKQBPHIDSLJFA-XBLGPDGASA-N
XLogP5.45
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.95
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 98300183
N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 60938375
(Z)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)but-2-enamide
CID 71627874
N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 60644710
3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid
CID 62232437
2,2,2-trifluoro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 63374843
3,5-dichloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 24529398
N-(1-adamantylcarbamoyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8678198
N-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide
CID 78791743
N-(furan-2-ylmethyl)-4-hydroxy-N-(thiophen-2-ylmethyl)butanamide
CID 79203775
N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 55456224
N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 78789091

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide (CID 26355464) is (5S,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide is O=C(N(Cc1ccco1)Cc1cccs1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (5S,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide?
The InChIKey is AOKQBPHIDSLJFA-XBLGPDGASA-N. The full InChI is InChI=1S/C21H24ClNO2S/c22-21-10-15-7-16(11-21)9-20(8-15,14-21)19(24)23(12-17-3-1-5-25-17)13-18-4-2-6-26-18/h1-6,15-16H,7-14H2/t15-,16+,20?,21?.
What are the key properties of (5S,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide has a molecular weight of 389.95 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide is sourced from PubChem (CID 26355464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).