N-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide

C19H26N6O3S — CID 75111636

IUPACN-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide
SMILESCN1C(CCC(=O)NCc2ccco2)CNC(=O)C2C1CCN2Cc1csnn1
InChIInChI=1S/C19H26N6O3S/c1-24-14(4-5-17(26)20-10-15-3-2-8-28-15)9-21-19(27)18-16(24)6-7-25(18)11-13-12-29-23-22-13/h2-3,8,12,14,16,18H,4-7,9-11H2,1H3,(H,20,26)(H,21,27)
InChIKeyKLQSRJYHONSNSU-UHFFFAOYSA-N
MW418.52 g/mol
LogP0.60
Rot. Bonds7

About N-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide

N-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide (PubChem CID 75111636) has the molecular formula C19H26N6O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide
PubChem CID75111636
Molecular FormulaC19H26N6O3S
Molecular Weight418.52 g/mol
Exact Mass418.18
IUPAC NameN-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide
SMILESCN1C(CCC(=O)NCc2ccco2)CNC(=O)C2C1CCN2Cc1csnn1
InChIInChI=1S/C19H26N6O3S/c1-24-14(4-5-17(26)20-10-15-3-2-8-28-15)9-21-19(27)18-16(24)6-7-25(18)11-13-12-29-23-22-13/h2-3,8,12,14,16,18H,4-7,9-11H2,1H3,(H,20,26)(H,21,27)
InChIKeyKLQSRJYHONSNSU-UHFFFAOYSA-N
XLogP0.60
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide with MolForge

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Related Compounds

3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 162796476
N-[(4-methoxyphenyl)methyl]-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide
CID 75111726
4-[[2-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 75111635
3-[(2S,5aS,8aS)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide
CID 163121713
3-[6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide
CID 75111621
3-[(2S,5aS,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide
CID 45360840
N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide
CID 75111618
2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-methyl-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 75111680
3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-(pyridin-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 163118178
3-[(2S,5aS,8aR)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide
CID 45360958
3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-(pyridin-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 163123373
3-[(2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 45361023

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide (CID 75111636) is N-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide is CN1C(CCC(=O)NCc2ccco2)CNC(=O)C2C1CCN2Cc1csnn1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide?
The InChIKey is KLQSRJYHONSNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S/c1-24-14(4-5-17(26)20-10-15-3-2-8-28-15)9-21-19(27)18-16(24)6-7-25(18)11-13-12-29-23-22-13/h2-3,8,12,14,16,18H,4-7,9-11H2,1H3,(H,20,26)(H,21,27).
What are the key properties of N-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide?
N-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide has a molecular weight of 418.52 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide is sourced from PubChem (CID 75111636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).