1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea

C21H25N5O2S — CID 154774521

IUPAC1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
SMILESCc1nc2ccc(NC(=O)NCc3ccc(N4CCC(CO)CC4)nc3)cc2s1
InChIInChI=1S/C21H25N5O2S/c1-14-24-18-4-3-17(10-19(18)29-14)25-21(28)23-12-16-2-5-20(22-11-16)26-8-6-15(13-27)7-9-26/h2-5,10-11,15,27H,6-9,12-13H2,1H3,(H2,23,25,28)
InChIKeyRUAQFEPZDYUUBP-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.53
Rot. Bonds5

About 1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea

1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea (PubChem CID 154774521) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
PubChem CID154774521
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea
SMILESCc1nc2ccc(NC(=O)NCc3ccc(N4CCC(CO)CC4)nc3)cc2s1
InChIInChI=1S/C21H25N5O2S/c1-14-24-18-4-3-17(10-19(18)29-14)25-21(28)23-12-16-2-5-20(22-11-16)26-8-6-15(13-27)7-9-26/h2-5,10-11,15,27H,6-9,12-13H2,1H3,(H2,23,25,28)
InChIKeyRUAQFEPZDYUUBP-UHFFFAOYSA-N
XLogP3.53
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea with MolForge

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Related Compounds

1-(3,5-dimethylphenyl)-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]urea
CID 86986935
1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea
CID 78892734
2-[(3-methylphenyl)carbamoylamino]-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]acetamide
CID 87045751
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(2-tert-butyl-1,3-benzoxazol-5-yl)urea
CID 60551011
4-(aminomethyl)-N-(2-methyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 79511681
2-(cyclopentylamino)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60848317
2-(azetidin-3-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 64617382
N'-(2-methyl-1,3-benzothiazol-6-yl)-N-[(3-methylphenyl)methyl]oxamide
CID 71894677
[1-[5-[[(2,4-dimethylphenyl)methylamino]methyl]-2-pyridinyl]piperidin-4-yl]methanol;hydrochloride
CID 47626066
N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702522
4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674363
1-(3,4-difluorophenyl)-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]urea
CID 55702030

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea (CID 154774521) is 1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea is Cc1nc2ccc(NC(=O)NCc3ccc(N4CCC(CO)CC4)nc3)cc2s1.
What is the InChIKey of 1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
The InChIKey is RUAQFEPZDYUUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14-24-18-4-3-17(10-19(18)29-14)25-21(28)23-12-16-2-5-20(22-11-16)26-8-6-15(13-27)7-9-26/h2-5,10-11,15,27H,6-9,12-13H2,1H3,(H2,23,25,28).
What are the key properties of 1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea?
1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea has a molecular weight of 411.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]methyl]-3-(2-methyl-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 154774521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).