(2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C26H29ClN4O2S — CID 41381264

IUPAC(2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29ClN4O2S/c1-16(24(32)28-26-12-17-9-18(13-26)11-19(10-17)14-26)34-25-30-29-23(20-4-6-21(27)7-5-20)31(25)15-22-3-2-8-33-22/h2-8,16-19H,9-15H2,1H3,(H,28,32)/t16-,17?,18?,19?,26?/m0/s1
InChIKeyIFAPWTQQMZAKQC-BTVKBFDZSA-N
MW497.06 g/mol
LogP5.81
Rot. Bonds7

About (2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 41381264) has the molecular formula C26H29ClN4O2S and a molecular weight of 497.06 g/mol. Its IUPAC name is (2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID41381264
Molecular FormulaC26H29ClN4O2S
Molecular Weight497.06 g/mol
Exact Mass496.17
IUPAC Name(2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H29ClN4O2S/c1-16(24(32)28-26-12-17-9-18(13-26)11-19(10-17)14-26)34-25-30-29-23(20-4-6-21(27)7-5-20)31(25)15-22-3-2-8-33-22/h2-8,16-19H,9-15H2,1H3,(H,28,32)/t16-,17?,18?,19?,26?/m0/s1
InChIKeyIFAPWTQQMZAKQC-BTVKBFDZSA-N
XLogP5.81
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 55421057
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CID 60564142
(2R)-2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 2575691
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014713
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide
CID 46526447
(2R)-2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 41410428
2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4818164
2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 55420000
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-methylsulfanyl-1,2,4-triazole
CID 7989436
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41155172
(2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41123881
N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112810848

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 41381264) is (2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is IFAPWTQQMZAKQC-BTVKBFDZSA-N. The full InChI is InChI=1S/C26H29ClN4O2S/c1-16(24(32)28-26-12-17-9-18(13-26)11-19(10-17)14-26)34-25-30-29-23(20-4-6-21(27)7-5-20)31(25)15-22-3-2-8-33-22/h2-8,16-19H,9-15H2,1H3,(H,28,32)/t16-,17?,18?,19?,26?/m0/s1.
What are the key properties of (2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 497.06 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 41381264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).