1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea

C17H27N3O2S — CID 99833380

IUPAC1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
SMILESCO[C@H]1CC[C@@H](NC(=O)NCCCc2nc3c(s2)CCCC3)C1
InChIInChI=1S/C17H27N3O2S/c1-22-13-9-8-12(11-13)19-17(21)18-10-4-7-16-20-14-5-2-3-6-15(14)23-16/h12-13H,2-11H2,1H3,(H2,18,19,21)/t12-,13+/m1/s1
InChIKeySJEJWGTZSLFCNN-OLZOCXBDSA-N
MW337.49 g/mol
LogP2.82
Rot. Bonds6

About 1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea

1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea (PubChem CID 99833380) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
PubChem CID99833380
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
SMILESCO[C@H]1CC[C@@H](NC(=O)NCCCc2nc3c(s2)CCCC3)C1
InChIInChI=1S/C17H27N3O2S/c1-22-13-9-8-12(11-13)19-17(21)18-10-4-7-16-20-14-5-2-3-6-15(14)23-16/h12-13H,2-11H2,1H3,(H2,18,19,21)/t12-,13+/m1/s1
InChIKeySJEJWGTZSLFCNN-OLZOCXBDSA-N
XLogP2.82
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[2-[(2R)-oxolan-2-yl]ethyl]urea
CID 95617008
1-[(2R)-2-hydroxypropyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
CID 119049605
3-propan-2-yloxy-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
CID 53594869
1-[2-(2,4-Dimethyl-1,3-thiazol-5-yl)ethyl]-3-[2-(oxolan-2-yl)ethyl]urea
CID 56783931
2-cyclopentyloxy-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
CID 56786959
3-(4-Methoxybutan-2-yl)-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)urea
CID 71865027
1-[(2-Hydroxycyclopentyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
CID 71868365
1-(Oxolan-2-ylmethyl)-1-prop-2-ynyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
CID 71878512
2,3-dimethyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]morpholine-4-carboxamide
CID 71915997
3-[3-(Cyclopropylmethoxy)propyl]-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea
CID 71931677
1-[1-(2-Hydroxyethyl)cyclobutyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea
CID 75381511
1-[1-(Oxan-4-yl)ethyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
CID 75437345

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea?
The IUPAC name of 1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea (CID 99833380) is 1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea.
What is the SMILES notation for 1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea?
The canonical SMILES for 1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea is CO[C@H]1CC[C@@H](NC(=O)NCCCc2nc3c(s2)CCCC3)C1.
What is the InChIKey of 1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea?
The InChIKey is SJEJWGTZSLFCNN-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-22-13-9-8-12(11-13)19-17(21)18-10-4-7-16-20-14-5-2-3-6-15(14)23-16/h12-13H,2-11H2,1H3,(H2,18,19,21)/t12-,13+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea?
1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea has a molecular weight of 337.49 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-methoxycyclopentyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]urea is sourced from PubChem (CID 99833380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).