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

C16H26N4OS — CID 112824556

IUPAC1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCC1CCN(CCNC(=O)Nc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C16H26N4OS/c1-12-6-9-20(10-7-12)11-8-17-15(21)19-16-18-13-4-2-3-5-14(13)22-16/h12H,2-11H2,1H3,(H2,17,18,19,21)
InChIKeyJALWRHJUINGIRQ-UHFFFAOYSA-N
MW322.48 g/mol
LogP2.88
Rot. Bonds4

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

1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (PubChem CID 112824556) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
PubChem CID112824556
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCC1CCN(CCNC(=O)Nc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C16H26N4OS/c1-12-6-9-20(10-7-12)11-8-17-15(21)19-16-18-13-4-2-3-5-14(13)22-16/h12H,2-11H2,1H3,(H2,17,18,19,21)
InChIKeyJALWRHJUINGIRQ-UHFFFAOYSA-N
XLogP2.88
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824597
2-(4-aminopiperidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 79328104
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 30376724
1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 20966617
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 64817511
methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate
CID 112825063
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112824562
1-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 128743141
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
ethyl 2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)acetate
CID 60669660
cis-(1R,3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319491
3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66176793

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (CID 112824556) is 1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is CC1CCN(CCNC(=O)Nc2nc3c(s2)CCCC3)CC1.
What is the InChIKey of 1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The InChIKey is JALWRHJUINGIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-12-6-9-20(10-7-12)11-8-17-15(21)19-16-18-13-4-2-3-5-14(13)22-16/h12H,2-11H2,1H3,(H2,17,18,19,21).
What are the key properties of 1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea has a molecular weight of 322.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 112824556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).