N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxo-1,4-thiazepane-3-carboxamide

C12H16N4O3S2 — CID 71798091

IUPACN-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCNC(=O)Cc1csc(NC(=O)C2CSCCC(=O)N2)n1
InChIInChI=1S/C12H16N4O3S2/c1-13-10(18)4-7-5-21-12(14-7)16-11(19)8-6-20-3-2-9(17)15-8/h5,8H,2-4,6H2,1H3,(H,13,18)(H,15,17)(H,14,16,19)
InChIKeyDNNPFENPCJTAKD-UHFFFAOYSA-N
MW328.42 g/mol
LogP-0.01
Rot. Bonds4

About N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxo-1,4-thiazepane-3-carboxamide

N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxo-1,4-thiazepane-3-carboxamide (PubChem CID 71798091) has the molecular formula C12H16N4O3S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxo-1,4-thiazepane-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxo-1,4-thiazepane-3-carboxamide
PubChem CID71798091
Molecular FormulaC12H16N4O3S2
Molecular Weight328.42 g/mol
Exact Mass328.07
IUPAC NameN-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxo-1,4-thiazepane-3-carboxamide
SMILESCNC(=O)Cc1csc(NC(=O)C2CSCCC(=O)N2)n1
InChIInChI=1S/C12H16N4O3S2/c1-13-10(18)4-7-5-21-12(14-7)16-11(19)8-6-20-3-2-9(17)15-8/h5,8H,2-4,6H2,1H3,(H,13,18)(H,15,17)(H,14,16,19)
InChIKeyDNNPFENPCJTAKD-UHFFFAOYSA-N
XLogP-0.01
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxo-1,4-thiazepane-3-carboxamide?
The IUPAC name of N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxo-1,4-thiazepane-3-carboxamide (CID 71798091) is N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxo-1,4-thiazepane-3-carboxamide.
What is the SMILES notation for N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxo-1,4-thiazepane-3-carboxamide?
The canonical SMILES for N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxo-1,4-thiazepane-3-carboxamide is CNC(=O)Cc1csc(NC(=O)C2CSCCC(=O)N2)n1.
What is the InChIKey of N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxo-1,4-thiazepane-3-carboxamide?
The InChIKey is DNNPFENPCJTAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S2/c1-13-10(18)4-7-5-21-12(14-7)16-11(19)8-6-20-3-2-9(17)15-8/h5,8H,2-4,6H2,1H3,(H,13,18)(H,15,17)(H,14,16,19).
What are the key properties of N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxo-1,4-thiazepane-3-carboxamide?
N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxo-1,4-thiazepane-3-carboxamide has a molecular weight of 328.42 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(methylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxo-1,4-thiazepane-3-carboxamide is sourced from PubChem (CID 71798091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).