N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,6-difluorocycloheptane-1-carboxamide

C14H17BrF2N2O2S — CID 143517993

IUPACN-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,6-difluorocycloheptane-1-carboxamide
SMILESCc1nc(NC(=O)C2CC(F)CCCC2F)sc1C(=O)CBr
InChIInChI=1S/C14H17BrF2N2O2S/c1-7-12(11(20)6-15)22-14(18-7)19-13(21)9-5-8(16)3-2-4-10(9)17/h8-10H,2-6H2,1H3,(H,18,19,21)
InChIKeyRDWJKHBCZZCGMK-UHFFFAOYSA-N
MW395.27 g/mol
LogP3.83
Rot. Bonds4

About N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,6-difluorocycloheptane-1-carboxamide

N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,6-difluorocycloheptane-1-carboxamide (PubChem CID 143517993) has the molecular formula C14H17BrF2N2O2S and a molecular weight of 395.27 g/mol. Its IUPAC name is N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,6-difluorocycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,6-difluorocycloheptane-1-carboxamide
PubChem CID143517993
Molecular FormulaC14H17BrF2N2O2S
Molecular Weight395.27 g/mol
Exact Mass394.02
IUPAC NameN-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,6-difluorocycloheptane-1-carboxamide
SMILESCc1nc(NC(=O)C2CC(F)CCCC2F)sc1C(=O)CBr
InChIInChI=1S/C14H17BrF2N2O2S/c1-7-12(11(20)6-15)22-14(18-7)19-13(21)9-5-8(16)3-2-4-10(9)17/h8-10H,2-6H2,1H3,(H,18,19,21)
InChIKeyRDWJKHBCZZCGMK-UHFFFAOYSA-N
XLogP3.83
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,6-difluorocycloheptane-1-carboxamide?
The IUPAC name of N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,6-difluorocycloheptane-1-carboxamide (CID 143517993) is N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,6-difluorocycloheptane-1-carboxamide.
What is the SMILES notation for N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,6-difluorocycloheptane-1-carboxamide?
The canonical SMILES for N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,6-difluorocycloheptane-1-carboxamide is Cc1nc(NC(=O)C2CC(F)CCCC2F)sc1C(=O)CBr.
What is the InChIKey of N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,6-difluorocycloheptane-1-carboxamide?
The InChIKey is RDWJKHBCZZCGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2N2O2S/c1-7-12(11(20)6-15)22-14(18-7)19-13(21)9-5-8(16)3-2-4-10(9)17/h8-10H,2-6H2,1H3,(H,18,19,21).
What are the key properties of N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,6-difluorocycloheptane-1-carboxamide?
N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,6-difluorocycloheptane-1-carboxamide has a molecular weight of 395.27 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,6-difluorocycloheptane-1-carboxamide is sourced from PubChem (CID 143517993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).