3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione

C15H15N5O3S — CID 121157026

IUPAC3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C(c1ccc2n[nH]nc2c1)N1CCC(N2C(=O)CSC2=O)CC1
InChIInChI=1S/C15H15N5O3S/c21-13-8-24-15(23)20(13)10-3-5-19(6-4-10)14(22)9-1-2-11-12(7-9)17-18-16-11/h1-2,7,10H,3-6,8H2,(H,16,17,18)
InChIKeyNQGPNZGSUVHARN-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.26
Rot. Bonds2

About 3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione

3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 121157026) has the molecular formula C15H15N5O3S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
PubChem CID121157026
Molecular FormulaC15H15N5O3S
Molecular Weight345.38 g/mol
Exact Mass345.09
IUPAC Name3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C(c1ccc2n[nH]nc2c1)N1CCC(N2C(=O)CSC2=O)CC1
InChIInChI=1S/C15H15N5O3S/c21-13-8-24-15(23)20(13)10-3-5-19(6-4-10)14(22)9-1-2-11-12(7-9)17-18-16-11/h1-2,7,10H,3-6,8H2,(H,16,17,18)
InChIKeyNQGPNZGSUVHARN-UHFFFAOYSA-N
XLogP1.26
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 121157013
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858
3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 86265737
3-[(3S)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 99878132
3-[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121156899
N-[4-[(3R)-3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 99991762
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride
CID 118270448
2H-benzotriazol-5-yl-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 118789435
2H-benzotriazol-5-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 125001721
1-(2H-benzotriazole-5-carbonyl)-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 99816380
9-(2H-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72903419

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 121157026) is 3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione is O=C(c1ccc2n[nH]nc2c1)N1CCC(N2C(=O)CSC2=O)CC1.
What is the InChIKey of 3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NQGPNZGSUVHARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3S/c21-13-8-24-15(23)20(13)10-3-5-19(6-4-10)14(22)9-1-2-11-12(7-9)17-18-16-11/h1-2,7,10H,3-6,8H2,(H,16,17,18).
What are the key properties of 3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione?
3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 345.38 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121157026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).