1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

C18H23N3O2S — CID 97390045

IUPAC1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCN(C)CCn1c2c(ccc1=O)CCN(C(=O)c1cccs1)CC2
InChIInChI=1S/C18H23N3O2S/c1-19(2)11-12-21-15-8-10-20(18(23)16-4-3-13-24-16)9-7-14(15)5-6-17(21)22/h3-6,13H,7-12H2,1-2H3
InChIKeyFZSGZXPAJOZPEP-UHFFFAOYSA-N
MW345.47 g/mol
LogP1.71
Rot. Bonds4

About 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one

1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (PubChem CID 97390045) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
PubChem CID97390045
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
SMILESCN(C)CCn1c2c(ccc1=O)CCN(C(=O)c1cccs1)CC2
InChIInChI=1S/C18H23N3O2S/c1-19(2)11-12-21-15-8-10-20(18(23)16-4-3-13-24-16)9-7-14(15)5-6-17(21)22/h3-6,13H,7-12H2,1-2H3
InChIKeyFZSGZXPAJOZPEP-UHFFFAOYSA-N
XLogP1.71
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one with MolForge

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Related Compounds

4-Piperidyl-1-(2-thienylcarbonyl)piperidine-4-carboxamide
CID 687901
N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 1245731
N-(1-Methyl-2-(1-piperidinyl)ethyl)-2-thiophenecarboxamide
CID 2971109
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]thiophene-2-carboxamide
CID 40233426
(4-Ethylsulfonylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 770531
1-(1-Piperidinylsulfonyl)-4-(2-thienylcarbonyl)piperazine
CID 1258912
(4-Isopropyl-piperazin-1-yl)-(5-piperidin-1-ylmethylthiophen-3-yl)-methanone
CID 11624178
(4-Isopropyl-piperazin-1-yl)-(5-piperidin-1-ylmethylthiophen-2-yl)-methanone
CID 11631394
Thiophene-2-carboxamide, N-benzyl-N-tert-butyl-
CID 574008
(1,4-Diazepan-1-yl)(thiophen-2-yl)methanone
CID 2795677
1-(Methylsulfonyl)-4-[(5-methyl-3-thienyl)carbonyl]piperazine
CID 1245404
Azepan-1-yl-(5-methylthiophen-3-yl)methanone
CID 1247215

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one (CID 97390045) is 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is CN(C)CCn1c2c(ccc1=O)CCN(C(=O)c1cccs1)CC2.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
The InChIKey is FZSGZXPAJOZPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-19(2)11-12-21-15-8-10-20(18(23)16-4-3-13-24-16)9-7-14(15)5-6-17(21)22/h3-6,13H,7-12H2,1-2H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one?
1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one has a molecular weight of 345.47 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-7-(thiophene-2-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one is sourced from PubChem (CID 97390045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).