3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-(3-imidazol-1-ylpropyl)-1-methylurea

C14H19N5O2S — CID 99818931

IUPAC3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-(3-imidazol-1-ylpropyl)-1-methylurea
SMILESCN(CCCn1ccnc1)C(=O)Nc1nc2c(s1)COCC2
InChIInChI=1S/C14H19N5O2S/c1-18(5-2-6-19-7-4-15-10-19)14(20)17-13-16-11-3-8-21-9-12(11)22-13/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,16,17,20)
InChIKeyVDCPZZPKTXXKEO-UHFFFAOYSA-N
MW321.41 g/mol
LogP1.97
Rot. Bonds5

About 3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-(3-imidazol-1-ylpropyl)-1-methylurea

3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-(3-imidazol-1-ylpropyl)-1-methylurea (PubChem CID 99818931) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-(3-imidazol-1-ylpropyl)-1-methylurea.

Molecular Properties

Compound Name3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-(3-imidazol-1-ylpropyl)-1-methylurea
PubChem CID99818931
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-(3-imidazol-1-ylpropyl)-1-methylurea
SMILESCN(CCCn1ccnc1)C(=O)Nc1nc2c(s1)COCC2
InChIInChI=1S/C14H19N5O2S/c1-18(5-2-6-19-7-4-15-10-19)14(20)17-13-16-11-3-8-21-9-12(11)22-13/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,16,17,20)
InChIKeyVDCPZZPKTXXKEO-UHFFFAOYSA-N
XLogP1.97
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-(3-imidazol-1-ylpropyl)-1-methylurea with MolForge

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Related Compounds

N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 72132909
10-Oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
CID 21107968
4-Tert-butyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
CID 59229756
4-Ethyl-10-oxa-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
CID 70908071
1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-yl]urea
CID 71860762
3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-methylurea
CID 71981538
1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]urea
CID 71992144
1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]urea
CID 72117556
(3R)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 95771356
(3S)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 95771357
3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-methyl-1-(pyrazin-2-ylmethyl)urea
CID 127330983
3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-methyl-1-(2-pyrazin-2-ylethyl)urea
CID 127732040

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-(3-imidazol-1-ylpropyl)-1-methylurea?
The IUPAC name of 3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-(3-imidazol-1-ylpropyl)-1-methylurea (CID 99818931) is 3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-(3-imidazol-1-ylpropyl)-1-methylurea.
What is the SMILES notation for 3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-(3-imidazol-1-ylpropyl)-1-methylurea?
The canonical SMILES for 3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-(3-imidazol-1-ylpropyl)-1-methylurea is CN(CCCn1ccnc1)C(=O)Nc1nc2c(s1)COCC2.
What is the InChIKey of 3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-(3-imidazol-1-ylpropyl)-1-methylurea?
The InChIKey is VDCPZZPKTXXKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-18(5-2-6-19-7-4-15-10-19)14(20)17-13-16-11-3-8-21-9-12(11)22-13/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,16,17,20).
What are the key properties of 3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-(3-imidazol-1-ylpropyl)-1-methylurea?
3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-(3-imidazol-1-ylpropyl)-1-methylurea has a molecular weight of 321.41 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-1-(3-imidazol-1-ylpropyl)-1-methylurea is sourced from PubChem (CID 99818931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).