4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile

C14H17N3O2S — CID 103421751

IUPAC4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(N2CCCOCC2)sc(C(=O)C2CC2)c1N
InChIInChI=1S/C14H17N3O2S/c15-8-10-11(16)13(12(18)9-2-3-9)20-14(10)17-4-1-6-19-7-5-17/h9H,1-7,16H2
InChIKeyKUSBCMRQTXAXRV-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.02
Rot. Bonds3

About 4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile

4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile (PubChem CID 103421751) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile
PubChem CID103421751
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(N2CCCOCC2)sc(C(=O)C2CC2)c1N
InChIInChI=1S/C14H17N3O2S/c15-8-10-11(16)13(12(18)9-2-3-9)20-14(10)17-4-1-6-19-7-5-17/h9H,1-7,16H2
InChIKeyKUSBCMRQTXAXRV-UHFFFAOYSA-N
XLogP2.02
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421749
3-amino-4-cyano-N-methyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
CID 103421780
ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421819
4-amino-5-(cyclopropanecarbonyl)-2-[3-(hydroxymethyl)piperidin-1-yl]thiophene-3-carbonitrile
CID 103418224
4-amino-5-(cyclopropanecarbonyl)-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carbonitrile
CID 103421553
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
4-amino-5-(cyclopropanecarbonyl)-N-methyl-2-piperidin-1-ylthiophene-3-carboxamide
CID 103419846
5-acetyl-4-amino-2-(4-methylazepan-1-yl)thiophene-3-carbonitrile
CID 103422082
3-amino-N-ethyl-4-methoxy-5-(1,4-oxazepan-4-yl)thiophene-2-carboxamide
CID 103421810
(3-amino-4-cyclopropyl-5-piperidin-1-ylthiophen-2-yl)-cyclopropylmethanone
CID 103419841
3-amino-4-cyano-5-(4,4-dimethylazepan-1-yl)thiophene-2-carboxamide
CID 103422771
3-amino-4-cyano-N-ethyl-5-(4-methylazepan-1-yl)thiophene-2-carboxamide
CID 103422052

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile (CID 103421751) is 4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile is N#Cc1c(N2CCCOCC2)sc(C(=O)C2CC2)c1N.
What is the InChIKey of 4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile?
The InChIKey is KUSBCMRQTXAXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c15-8-10-11(16)13(12(18)9-2-3-9)20-14(10)17-4-1-6-19-7-5-17/h9H,1-7,16H2.
What are the key properties of 4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile?
4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile has a molecular weight of 291.38 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(cyclopropanecarbonyl)-2-(1,4-oxazepan-4-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 103421751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).