3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide

C21H23N5O2S — CID 24653934

IUPAC3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide
SMILESCC(Nc1nc2ccccc2s1)C(=O)Nc1cc(C(N)=O)ccc1N1CCCC1
InChIInChI=1S/C21H23N5O2S/c1-13(23-21-25-15-6-2-3-7-18(15)29-21)20(28)24-16-12-14(19(22)27)8-9-17(16)26-10-4-5-11-26/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H2,22,27)(H,23,25)(H,24,28)
InChIKeyUYAJAJQFVFCOTL-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.43
Rot. Bonds6

About 3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide

3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide (PubChem CID 24653934) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide
PubChem CID24653934
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide
SMILESCC(Nc1nc2ccccc2s1)C(=O)Nc1cc(C(N)=O)ccc1N1CCCC1
InChIInChI=1S/C21H23N5O2S/c1-13(23-21-25-15-6-2-3-7-18(15)29-21)20(28)24-16-12-14(19(22)27)8-9-17(16)26-10-4-5-11-26/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H2,22,27)(H,23,25)(H,24,28)
InChIKeyUYAJAJQFVFCOTL-UHFFFAOYSA-N
XLogP3.43
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide (CID 24653934) is 3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide is CC(Nc1nc2ccccc2s1)C(=O)Nc1cc(C(N)=O)ccc1N1CCCC1.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is UYAJAJQFVFCOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-13(23-21-25-15-6-2-3-7-18(15)29-21)20(28)24-16-12-14(19(22)27)8-9-17(16)26-10-4-5-11-26/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H2,22,27)(H,23,25)(H,24,28).
What are the key properties of 3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide?
3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 409.52 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 24653934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).