N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide

C21H31N5O2S — CID 169419257

IUPACN-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide
SMILESCCCC(=O)N(C)[C@H]1C[C@H]2CCN(Cc3ccc(Sc4nncn4C)o3)C[C@H]2C1
InChIInChI=1S/C21H31N5O2S/c1-4-5-19(27)25(3)17-10-15-8-9-26(12-16(15)11-17)13-18-6-7-20(28-18)29-21-23-22-14-24(21)2/h6-7,14-17H,4-5,8-13H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyLAXFGHDPVLAQPP-ZACQAIPSSA-N
MW417.58 g/mol
LogP3.42
Rot. Bonds7

About N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide

N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide (PubChem CID 169419257) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide.

Molecular Properties

Compound NameN-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide
PubChem CID169419257
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC NameN-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide
SMILESCCCC(=O)N(C)[C@H]1C[C@H]2CCN(Cc3ccc(Sc4nncn4C)o3)C[C@H]2C1
InChIInChI=1S/C21H31N5O2S/c1-4-5-19(27)25(3)17-10-15-8-9-26(12-16(15)11-17)13-18-6-7-20(28-18)29-21-23-22-14-24(21)2/h6-7,14-17H,4-5,8-13H2,1-3H3/t15-,16-,17+/m1/s1
InChIKeyLAXFGHDPVLAQPP-ZACQAIPSSA-N
XLogP3.42
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide with MolForge

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Related Compounds

3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole
CID 95129613
[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 131947620
1-[(2-fluorophenyl)methyl]-N-methyl-N-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperidin-3-amine
CID 45201374
2-[(2S)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
CID 29022534
N-ethyl-2-[(3S)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]morpholin-3-yl]acetamide
CID 95870932
(2R)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42164472
[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 134707994
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24791341
(3R,4R)-4-[ethyl-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol
CID 46998402
N,N-dimethyl-3-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]propan-1-amine
CID 170867227
1-[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]ethanone
CID 104651883
N-[(4aR,6S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-3-pyridin-3-ylpropanamide
CID 169413562

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide?
The IUPAC name of N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide (CID 169419257) is N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide.
What is the SMILES notation for N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide?
The canonical SMILES for N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide is CCCC(=O)N(C)[C@H]1C[C@H]2CCN(Cc3ccc(Sc4nncn4C)o3)C[C@H]2C1.
What is the InChIKey of N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide?
The InChIKey is LAXFGHDPVLAQPP-ZACQAIPSSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-4-5-19(27)25(3)17-10-15-8-9-26(12-16(15)11-17)13-18-6-7-20(28-18)29-21-23-22-14-24(21)2/h6-7,14-17H,4-5,8-13H2,1-3H3/t15-,16-,17+/m1/s1.
What are the key properties of N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide?
N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide has a molecular weight of 417.58 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,7aS)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylbutanamide is sourced from PubChem (CID 169419257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).