1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea

C17H21N5OS2 — CID 11603230

IUPAC1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCc1nc2cc(NC(=O)Nc3nc(CN(C)C(C)C)cs3)ccc2s1
InChIInChI=1S/C17H21N5OS2/c1-10(2)22(4)8-13-9-24-17(20-13)21-16(23)19-12-5-6-15-14(7-12)18-11(3)25-15/h5-7,9-10H,8H2,1-4H3,(H2,19,20,21,23)
InChIKeyKXWNOYAKUHLWKF-UHFFFAOYSA-N
MW375.52 g/mol
LogP4.55
Rot. Bonds5

About 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea

1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea (PubChem CID 11603230) has the molecular formula C17H21N5OS2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
PubChem CID11603230
Molecular FormulaC17H21N5OS2
Molecular Weight375.52 g/mol
Exact Mass375.12
IUPAC Name1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
SMILESCc1nc2cc(NC(=O)Nc3nc(CN(C)C(C)C)cs3)ccc2s1
InChIInChI=1S/C17H21N5OS2/c1-10(2)22(4)8-13-9-24-17(20-13)21-16(23)19-12-5-6-15-14(7-12)18-11(3)25-15/h5-7,9-10H,8H2,1-4H3,(H2,19,20,21,23)
InChIKeyKXWNOYAKUHLWKF-UHFFFAOYSA-N
XLogP4.55
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-fluoro-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 11544581
1-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]-3-naphthalen-2-ylurea
CID 11688959
1-(3-acetyl-4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 11689052
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 11567293
1-(4-methylphenyl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea;2,2,2-trifluoroacetic acid
CID 11633402
1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea
CID 142259708
N-[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide
CID 121032746
3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide
CID 110442147
1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
CID 3566433
1-[(1-ethylimidazol-2-yl)methyl]-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea
CID 21090598
1-cyclopropyl-3-(2-methyl-1,3-benzothiazol-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
CID 72864955
N-(2-methyl-1,3-benzothiazol-5-yl)thiophene-2-carboxamide
CID 110442376

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea (CID 11603230) is 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea is Cc1nc2cc(NC(=O)Nc3nc(CN(C)C(C)C)cs3)ccc2s1.
What is the InChIKey of 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is KXWNOYAKUHLWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS2/c1-10(2)22(4)8-13-9-24-17(20-13)21-16(23)19-12-5-6-15-14(7-12)18-11(3)25-15/h5-7,9-10H,8H2,1-4H3,(H2,19,20,21,23).
What are the key properties of 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea?
1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 375.52 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[4-[[methyl(propan-2-yl)amino]methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11603230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).