[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methylurea

C13H21N5O2S — CID 66388331

IUPAC[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methylurea
SMILESNCCc1nc(C(=O)N2CCCC(CNC(N)=O)C2)cs1
InChIInChI=1S/C13H21N5O2S/c14-4-3-11-17-10(8-21-11)12(19)18-5-1-2-9(7-18)6-16-13(15)20/h8-9H,1-7,14H2,(H3,15,16,20)
InChIKeyWQLBPABQGHTRTK-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.16
Rot. Bonds5

About [1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methylurea

[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methylurea (PubChem CID 66388331) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is [1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methylurea.

Molecular Properties

Compound Name[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methylurea
PubChem CID66388331
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methylurea
SMILESNCCc1nc(C(=O)N2CCCC(CNC(N)=O)C2)cs1
InChIInChI=1S/C13H21N5O2S/c14-4-3-11-17-10(8-21-11)12(19)18-5-1-2-9(7-18)6-16-13(15)20/h8-9H,1-7,14H2,(H3,15,16,20)
InChIKeyWQLBPABQGHTRTK-UHFFFAOYSA-N
XLogP0.16
TPSA114.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-(2H-tetrazol-5-ylmethyl)piperidin-1-yl]methanone
CID 154872543
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-ethylazepan-1-yl)methanone
CID 66390147
N-[[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 66375528
[1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]methylurea
CID 55142865
2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid
CID 66390543
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone
CID 66390633
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone
CID 66390979
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120633481
[1-(5-aminopyridine-2-carbonyl)piperidin-3-yl]methylurea
CID 81317323
[1-(6-chloropyridazine-3-carbonyl)piperidin-3-yl]methylurea
CID 61053733
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 120641312

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methylurea?
The IUPAC name of [1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methylurea (CID 66388331) is [1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methylurea.
What is the SMILES notation for [1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methylurea?
The canonical SMILES for [1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methylurea is NCCc1nc(C(=O)N2CCCC(CNC(N)=O)C2)cs1.
What is the InChIKey of [1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methylurea?
The InChIKey is WQLBPABQGHTRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c14-4-3-11-17-10(8-21-11)12(19)18-5-1-2-9(7-18)6-16-13(15)20/h8-9H,1-7,14H2,(H3,15,16,20).
What are the key properties of [1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methylurea?
[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methylurea has a molecular weight of 311.41 g/mol, XLogP of 0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methylurea is sourced from PubChem (CID 66388331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).