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

C15H19N5OS — CID 164639874

IUPAC1-(2-cyclopropylpyrazol-3-yl)-3-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea
SMILESCc1nc2c(s1)[C@@H](NC(=O)Nc1ccnn1C1CC1)CCC2
InChIInChI=1S/C15H19N5OS/c1-9-17-11-3-2-4-12(14(11)22-9)18-15(21)19-13-7-8-16-20(13)10-5-6-10/h7-8,10,12H,2-6H2,1H3,(H2,18,19,21)/t12-/m0/s1
InChIKeyBLNRBOCEWFIWQC-LBPRGKRZSA-N
MW317.42 g/mol
LogP3.18
Rot. Bonds3

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

1-(2-cyclopropylpyrazol-3-yl)-3-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea (PubChem CID 164639874) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 1-(2-cyclopropylpyrazol-3-yl)-3-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea.

Molecular Properties

Compound Name1-(2-cyclopropylpyrazol-3-yl)-3-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea
PubChem CID164639874
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name1-(2-cyclopropylpyrazol-3-yl)-3-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea
SMILESCc1nc2c(s1)[C@@H](NC(=O)Nc1ccnn1C1CC1)CCC2
InChIInChI=1S/C15H19N5OS/c1-9-17-11-3-2-4-12(14(11)22-9)18-15(21)19-13-7-8-16-20(13)10-5-6-10/h7-8,10,12H,2-6H2,1H3,(H2,18,19,21)/t12-/m0/s1
InChIKeyBLNRBOCEWFIWQC-LBPRGKRZSA-N
XLogP3.18
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylpyrazol-3-yl)-3-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea?
The IUPAC name of 1-(2-cyclopropylpyrazol-3-yl)-3-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea (CID 164639874) is 1-(2-cyclopropylpyrazol-3-yl)-3-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea.
What is the SMILES notation for 1-(2-cyclopropylpyrazol-3-yl)-3-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea?
The canonical SMILES for 1-(2-cyclopropylpyrazol-3-yl)-3-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea is Cc1nc2c(s1)[C@@H](NC(=O)Nc1ccnn1C1CC1)CCC2.
What is the InChIKey of 1-(2-cyclopropylpyrazol-3-yl)-3-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea?
The InChIKey is BLNRBOCEWFIWQC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-9-17-11-3-2-4-12(14(11)22-9)18-15(21)19-13-7-8-16-20(13)10-5-6-10/h7-8,10,12H,2-6H2,1H3,(H2,18,19,21)/t12-/m0/s1.
What are the key properties of 1-(2-cyclopropylpyrazol-3-yl)-3-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea?
1-(2-cyclopropylpyrazol-3-yl)-3-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea has a molecular weight of 317.42 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylpyrazol-3-yl)-3-[(7S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]urea is sourced from PubChem (CID 164639874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).