1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

C14H20N4O2S — CID 164632382

IUPAC1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCC(=O)N1CC[C@H](NC(=O)Nc2nc3c(s2)CCCC3)C1
InChIInChI=1S/C14H20N4O2S/c1-9(19)18-7-6-10(8-18)15-13(20)17-14-16-11-4-2-3-5-12(11)21-14/h10H,2-8H2,1H3,(H2,15,16,17,20)/t10-/m0/s1
InChIKeyZAEVHRWWGNOQLM-JTQLQIEISA-N
MW308.41 g/mol
LogP1.76
Rot. Bonds2

About 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (PubChem CID 164632382) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
PubChem CID164632382
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCC(=O)N1CC[C@H](NC(=O)Nc2nc3c(s2)CCCC3)C1
InChIInChI=1S/C14H20N4O2S/c1-9(19)18-7-6-10(8-18)15-13(20)17-14-16-11-4-2-3-5-12(11)21-14/h10H,2-8H2,1H3,(H2,15,16,17,20)/t10-/m0/s1
InChIKeyZAEVHRWWGNOQLM-JTQLQIEISA-N
XLogP1.76
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (CID 164632382) is 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is CC(=O)N1CC[C@H](NC(=O)Nc2nc3c(s2)CCCC3)C1.
What is the InChIKey of 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The InChIKey is ZAEVHRWWGNOQLM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-9(19)18-7-6-10(8-18)15-13(20)17-14-16-11-4-2-3-5-12(11)21-14/h10H,2-8H2,1H3,(H2,15,16,17,20)/t10-/m0/s1.
What are the key properties of 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea has a molecular weight of 308.41 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-acetylpyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 164632382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).