N-[5-[4-[1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide

C19H25N5O2S — CID 135313139

IUPACN-[5-[4-[1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(N2CCN(C(C)c3ccc4c(c3)O[C@@H](C)C4)CC2)s1
InChIInChI=1S/C19H25N5O2S/c1-12-10-16-5-4-15(11-17(16)26-12)13(2)23-6-8-24(9-7-23)19-22-21-18(27-19)20-14(3)25/h4-5,11-13H,6-10H2,1-3H3,(H,20,21,25)/t12-,13?/m0/s1
InChIKeyWZYIZWQWRGLUGU-UEWDXFNNSA-N
MW387.51 g/mol
LogP2.70
Rot. Bonds4

About N-[5-[4-[1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[4-[1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 135313139) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-[5-[4-[1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID135313139
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC NameN-[5-[4-[1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(N2CCN(C(C)c3ccc4c(c3)O[C@@H](C)C4)CC2)s1
InChIInChI=1S/C19H25N5O2S/c1-12-10-16-5-4-15(11-17(16)26-12)13(2)23-6-8-24(9-7-23)19-22-21-18(27-19)20-14(3)25/h4-5,11-13H,6-10H2,1-3H3,(H,20,21,25)/t12-,13?/m0/s1
InChIKeyWZYIZWQWRGLUGU-UEWDXFNNSA-N
XLogP2.70
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[4-[1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide (CID 135313139) is N-[5-[4-[1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[4-[1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[4-[1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(N2CCN(C(C)c3ccc4c(c3)O[C@@H](C)C4)CC2)s1.
What is the InChIKey of N-[5-[4-[1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is WZYIZWQWRGLUGU-UEWDXFNNSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-12-10-16-5-4-15(11-17(16)26-12)13(2)23-6-8-24(9-7-23)19-22-21-18(27-19)20-14(3)25/h4-5,11-13H,6-10H2,1-3H3,(H,20,21,25)/t12-,13?/m0/s1.
What are the key properties of N-[5-[4-[1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[4-[1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 387.51 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-6-yl]ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 135313139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).