4-(4-butoxycarbonyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexane-1-carboxylic acid

C19H28N2O4S — CID 139652839

IUPAC4-(4-butoxycarbonyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexane-1-carboxylic acid
SMILESCCCCOC(=O)C1CNCCc2sc(C3CCC(C(=O)O)CC3)nc21
InChIInChI=1S/C19H28N2O4S/c1-2-3-10-25-19(24)14-11-20-9-8-15-16(14)21-17(26-15)12-4-6-13(7-5-12)18(22)23/h12-14,20H,2-11H2,1H3,(H,22,23)
InChIKeyXVVBRSNSIKRDDK-UHFFFAOYSA-N
MW380.51 g/mol
LogP3.07
Rot. Bonds6

About 4-(4-butoxycarbonyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexane-1-carboxylic acid

4-(4-butoxycarbonyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 139652839) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 4-(4-butoxycarbonyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-butoxycarbonyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexane-1-carboxylic acid
PubChem CID139652839
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name4-(4-butoxycarbonyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexane-1-carboxylic acid
SMILESCCCCOC(=O)C1CNCCc2sc(C3CCC(C(=O)O)CC3)nc21
InChIInChI=1S/C19H28N2O4S/c1-2-3-10-25-19(24)14-11-20-9-8-15-16(14)21-17(26-15)12-4-6-13(7-5-12)18(22)23/h12-14,20H,2-11H2,1H3,(H,22,23)
InChIKeyXVVBRSNSIKRDDK-UHFFFAOYSA-N
XLogP3.07
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxycarbonyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-butoxycarbonyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexane-1-carboxylic acid (CID 139652839) is 4-(4-butoxycarbonyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-butoxycarbonyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-butoxycarbonyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexane-1-carboxylic acid is CCCCOC(=O)C1CNCCc2sc(C3CCC(C(=O)O)CC3)nc21.
What is the InChIKey of 4-(4-butoxycarbonyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is XVVBRSNSIKRDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-2-3-10-25-19(24)14-11-20-9-8-15-16(14)21-17(26-15)12-4-6-13(7-5-12)18(22)23/h12-14,20H,2-11H2,1H3,(H,22,23).
What are the key properties of 4-(4-butoxycarbonyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexane-1-carboxylic acid?
4-(4-butoxycarbonyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 380.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxycarbonyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 139652839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).