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

C22H30N6O3S — CID 75111726

IUPACN-[(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
SMILESCOc1ccc(CNC(=O)CCC2CNC(=O)C3C(CCN3Cc3csnn3)N2C)cc1
InChIInChI=1S/C22H30N6O3S/c1-27-17(5-8-20(29)23-11-15-3-6-18(31-2)7-4-15)12-24-22(30)21-19(27)9-10-28(21)13-16-14-32-26-25-16/h3-4,6-7,14,17,19,21H,5,8-13H2,1-2H3,(H,23,29)(H,24,30)
InChIKeyVUZZUISMCRILJW-UHFFFAOYSA-N
MW458.59 g/mol
LogP1.02
Rot. Bonds8

About 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

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 (PubChem CID 75111726) has the molecular formula C22H30N6O3S and a molecular weight of 458.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID75111726
Molecular FormulaC22H30N6O3S
Molecular Weight458.59 g/mol
Exact Mass458.21
IUPAC NameN-[(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
SMILESCOc1ccc(CNC(=O)CCC2CNC(=O)C3C(CCN3Cc3csnn3)N2C)cc1
InChIInChI=1S/C22H30N6O3S/c1-27-17(5-8-20(29)23-11-15-3-6-18(31-2)7-4-15)12-24-22(30)21-19(27)9-10-28(21)13-16-14-32-26-25-16/h3-4,6-7,14,17,19,21H,5,8-13H2,1-2H3,(H,23,29)(H,24,30)
InChIKeyVUZZUISMCRILJW-UHFFFAOYSA-N
XLogP1.02
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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
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
1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 75111657
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)-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-[(4-fluorophenyl)methyl]propanamide
CID 162796483
4-[[(2S,5aS,8aR)-2-[3-[(4-fluorophenyl)methylamino]-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 45360924
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-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 162799031
3-[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-prop-2-ynylpropanamide
CID 75111586
3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide
CID 162799109
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CNC(=O)CCC2CNC(=O)C3C(CCN3Cc3csnn3)N2C)cc1.
What is the InChIKey of 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?
The InChIKey is VUZZUISMCRILJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3S/c1-27-17(5-8-20(29)23-11-15-3-6-18(31-2)7-4-15)12-24-22(30)21-19(27)9-10-28(21)13-16-14-32-26-25-16/h3-4,6-7,14,17,19,21H,5,8-13H2,1-2H3,(H,23,29)(H,24,30).
What are the key properties of 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?
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 has a molecular weight of 458.59 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75111726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).