[1-[[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea

C16H24N6OS — CID 29182028

IUPAC[1-[[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea
SMILESCc1ccc(CN2CCC[C@H](Cn3cc(CNC(N)=O)nn3)C2)s1
InChIInChI=1S/C16H24N6OS/c1-12-4-5-15(24-12)11-21-6-2-3-13(8-21)9-22-10-14(19-20-22)7-18-16(17)23/h4-5,10,13H,2-3,6-9,11H2,1H3,(H3,17,18,23)/t13-/m0/s1
InChIKeyFLVIAVDBPKYHGH-ZDUSSCGKSA-N
MW348.48 g/mol
LogP1.73
Rot. Bonds6

About [1-[[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea

[1-[[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea (PubChem CID 29182028) has the molecular formula C16H24N6OS and a molecular weight of 348.48 g/mol. Its IUPAC name is [1-[[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea.

Molecular Properties

Compound Name[1-[[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea
PubChem CID29182028
Molecular FormulaC16H24N6OS
Molecular Weight348.48 g/mol
Exact Mass348.17
IUPAC Name[1-[[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea
SMILESCc1ccc(CN2CCC[C@H](Cn3cc(CNC(N)=O)nn3)C2)s1
InChIInChI=1S/C16H24N6OS/c1-12-4-5-15(24-12)11-21-6-2-3-13(8-21)9-22-10-14(19-20-22)7-18-16(17)23/h4-5,10,13H,2-3,6-9,11H2,1H3,(H3,17,18,23)/t13-/m0/s1
InChIKeyFLVIAVDBPKYHGH-ZDUSSCGKSA-N
XLogP1.73
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea with MolForge

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Related Compounds

N-methyl-1-(1-{[1-(2-thienylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanamine
CID 28139267
2-[1-({1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]-2-propanamine
CID 45224045
1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]-1-piperidyl]ethanone
CID 71740500
1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]-1-piperidyl]propan-1-one
CID 71740501
1-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)triazol-1-yl]-1-piperidyl]-2-methyl-propan-1-one
CID 71740502
N-({1-[1-(1-benzothien-2-ylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methyl)urea
CID 31075508
[1-[[1-[(5-Chlorothiophen-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154885563
[1-[[1-[(5-Methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154891945
4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[3-(methylthio)phenyl]-1-piperidinecarboxamide
CID 31074367
N-{[1-({1-[(5-methyl-2-thienyl)methyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]methyl}urea
CID 45249682
N-(cyclohexylmethyl)-4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
CID 46982629
1-Methyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-(pyrazin-2-ylmethyl)urea
CID 71867973

Frequently Asked Questions

What is the IUPAC name of [1-[[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea?
The IUPAC name of [1-[[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea (CID 29182028) is [1-[[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea.
What is the SMILES notation for [1-[[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea?
The canonical SMILES for [1-[[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea is Cc1ccc(CN2CCC[C@H](Cn3cc(CNC(N)=O)nn3)C2)s1.
What is the InChIKey of [1-[[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea?
The InChIKey is FLVIAVDBPKYHGH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N6OS/c1-12-4-5-15(24-12)11-21-6-2-3-13(8-21)9-22-10-14(19-20-22)7-18-16(17)23/h4-5,10,13H,2-3,6-9,11H2,1H3,(H3,17,18,23)/t13-/m0/s1.
What are the key properties of [1-[[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea?
[1-[[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea has a molecular weight of 348.48 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(3S)-1-[(5-methylthiophen-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methylurea is sourced from PubChem (CID 29182028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).