N-cyclopentyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H21N5O2S2 — CID 5308929

IUPACN-cyclopentyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NC1CCCC1
InChIInChI=1S/C18H21N5O2S2/c1-22-15(10-23-13-8-4-5-9-14(13)27-18(23)25)20-21-17(22)26-11-16(24)19-12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,19,24)
InChIKeyBVJCKVZWNWZRGU-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.39
Rot. Bonds6

About N-cyclopentyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclopentyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5308929) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-cyclopentyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5308929
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC NameN-cyclopentyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NC1CCCC1
InChIInChI=1S/C18H21N5O2S2/c1-22-15(10-23-13-8-4-5-9-14(13)27-18(23)25)20-21-17(22)26-11-16(24)19-12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,19,24)
InChIKeyBVJCKVZWNWZRGU-UHFFFAOYSA-N
XLogP2.39
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopentyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5308929) is N-cyclopentyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopentyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopentyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BVJCKVZWNWZRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c1-22-15(10-23-13-8-4-5-9-14(13)27-18(23)25)20-21-17(22)26-11-16(24)19-12-6-2-3-7-12/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,19,24).
What are the key properties of N-cyclopentyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopentyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 403.53 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5308929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).