cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxamide

C21H27N5O2S — CID 58817576

IUPACcis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxamide
SMILESO=C(NCCCn1ccnc1)[C@@H]1C[C@H]1CN1CCC(c2noc3ccsc23)CC1
InChIInChI=1S/C21H27N5O2S/c27-21(23-5-1-7-26-10-6-22-14-26)17-12-16(17)13-25-8-2-15(3-9-25)19-20-18(28-24-19)4-11-29-20/h4,6,10-11,14-17H,1-3,5,7-9,12-13H2,(H,23,27)/t16-,17+/m0/s1
InChIKeyNBXZXWHXNONUTB-DLBZAZTESA-N
MW413.55 g/mol
LogP3.11
Rot. Bonds8

About cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxamide

cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 58817576) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxamide
PubChem CID58817576
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Namecis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxamide
SMILESO=C(NCCCn1ccnc1)[C@@H]1C[C@H]1CN1CCC(c2noc3ccsc23)CC1
InChIInChI=1S/C21H27N5O2S/c27-21(23-5-1-7-26-10-6-22-14-26)17-12-16(17)13-25-8-2-15(3-9-25)19-20-18(28-24-19)4-11-29-20/h4,6,10-11,14-17H,1-3,5,7-9,12-13H2,(H,23,27)/t16-,17+/m0/s1
InChIKeyNBXZXWHXNONUTB-DLBZAZTESA-N
XLogP3.11
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
CID 91104753
cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[[4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxamide
CID 58817580
cis-(1R,2R)-2-[[4-[6-(1,1-difluoroethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxamide;3-imidazol-1-ylpropan-1-amine;methyl (2R)-2-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;3-piperidin-4-yl-6-(trifluoromethyl)-1,2-benzoxazole
CID 159163573
(2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95739107
4-thieno[2,3-d][1,2]oxazol-3-ylcyclohexane-1-carboxylic acid
CID 82382535
N-(3-imidazol-1-ylpropyl)-1-methylpiperidine-3-carboxamide
CID 132649483
N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 43112147
(4aR,7aS)-N-(3-imidazol-1-ylpropyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 94555636
trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide
CID 97084572
N-(3-imidazol-1-ylpropyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43910415
(1S,2R,3R,4S)-3-(3-imidazol-1-ylpropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716070
5-(3-imidazol-1-ylpropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426639

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxamide (CID 58817576) is cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxamide is O=C(NCCCn1ccnc1)[C@@H]1C[C@H]1CN1CCC(c2noc3ccsc23)CC1.
What is the InChIKey of cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is NBXZXWHXNONUTB-DLBZAZTESA-N. The full InChI is InChI=1S/C21H27N5O2S/c27-21(23-5-1-7-26-10-6-22-14-26)17-12-16(17)13-25-8-2-15(3-9-25)19-20-18(28-24-19)4-11-29-20/h4,6,10-11,14-17H,1-3,5,7-9,12-13H2,(H,23,27)/t16-,17+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxamide?
cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperidin-1-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58817576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).