N-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide

C20H24N4O2S — CID 146070105

IUPACN-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cccnc1N1CCCC[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]21
InChIInChI=1S/C20H24N4O2S/c1-14(25)22-17-6-4-8-21-19(17)24-9-3-2-5-15-11-23(12-18(15)24)20(26)16-7-10-27-13-16/h4,6-8,10,13,15,18H,2-3,5,9,11-12H2,1H3,(H,22,25)/t15-,18+/m1/s1
InChIKeyYXOGSRXNKDVRFC-QAPCUYQASA-N
MW384.51 g/mol
LogP3.23
Rot. Bonds3

About N-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide

N-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide (PubChem CID 146070105) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is N-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide
PubChem CID146070105
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC NameN-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide
SMILESCC(=O)Nc1cccnc1N1CCCC[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]21
InChIInChI=1S/C20H24N4O2S/c1-14(25)22-17-6-4-8-21-19(17)24-9-3-2-5-15-11-23(12-18(15)24)20(26)16-7-10-27-13-16/h4,6-8,10,13,15,18H,2-3,5,9,11-12H2,1H3,(H,22,25)/t15-,18+/m1/s1
InChIKeyYXOGSRXNKDVRFC-QAPCUYQASA-N
XLogP3.23
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide?
The IUPAC name of N-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide (CID 146070105) is N-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for N-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide?
The canonical SMILES for N-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide is CC(=O)Nc1cccnc1N1CCCC[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]21.
What is the InChIKey of N-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide?
The InChIKey is YXOGSRXNKDVRFC-QAPCUYQASA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-14(25)22-17-6-4-8-21-19(17)24-9-3-2-5-15-11-23(12-18(15)24)20(26)16-7-10-27-13-16/h4,6-8,10,13,15,18H,2-3,5,9,11-12H2,1H3,(H,22,25)/t15-,18+/m1/s1.
What are the key properties of N-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide?
N-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide has a molecular weight of 384.51 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5aR,8aR)-7-(thiophene-3-carbonyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 146070105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).