1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone

C18H21N3OS — CID 97469015

IUPAC1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCN(CC2CC2)c2ncccc2C1
InChIInChI=1S/C18H21N3OS/c22-17(10-15-5-9-23-13-15)20-7-8-21(11-14-3-4-14)18-16(12-20)2-1-6-19-18/h1-2,5-6,9,13-14H,3-4,7-8,10-12H2
InChIKeyXYDMHMDBSBNPFQ-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.94
Rot. Bonds4

About 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone

1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone (PubChem CID 97469015) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone
PubChem CID97469015
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCN(CC2CC2)c2ncccc2C1
InChIInChI=1S/C18H21N3OS/c22-17(10-15-5-9-23-13-15)20-7-8-21(11-14-3-4-14)18-16(12-20)2-1-6-19-18/h1-2,5-6,9,13-14H,3-4,7-8,10-12H2
InChIKeyXYDMHMDBSBNPFQ-UHFFFAOYSA-N
XLogP2.94
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone with MolForge

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Related Compounds

Thenyldiamine
CID 7066
3-methyl-N-(5-methylpyridin-2-yl)thiophene-2-carboxamide
CID 24686059
N-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 18107042
1-[(3-Methyl-2-thienyl)carbonyl]-4-(2-pyridinyl)piperazine
CID 3283010
4-Methyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid (thiophen-2-ylmethyl)-amide
CID 646387
3-Methyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid (thiophen-2-ylmethyl)-amide
CID 646464
2-Diethylamino-N-thiophen-2-ylmethyl-nicotinamide
CID 650596
3,4,5,6-Tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid (thiophen-2-ylmethyl)-amide
CID 653187
1-(4-(2-Pyridyl)piperazinyl)-2-(2-thienyl)ethan-1-one
CID 762642
1-Pyridin-2-yl-4-{3-[1-(3-thienylcarbonyl)piperidin-3-yl]propanoyl}piperazine
CID 16190678
2-[4-(Thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812128
(4-Ethyl-5-methylthiophen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16573255

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone (CID 97469015) is 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCN(CC2CC2)c2ncccc2C1.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone?
The InChIKey is XYDMHMDBSBNPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c22-17(10-15-5-9-23-13-15)20-7-8-21(11-14-3-4-14)18-16(12-20)2-1-6-19-18/h1-2,5-6,9,13-14H,3-4,7-8,10-12H2.
What are the key properties of 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone?
1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone has a molecular weight of 327.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 97469015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).