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

C20H26N6O2S — CID 91104753

IUPACcis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
SMILESO=C(NCCCn1ccnc1)[C@@H]1C[C@H]1CN1CCN(c2noc3ccsc23)CC1
InChIInChI=1S/C20H26N6O2S/c27-20(22-3-1-5-25-6-4-21-14-25)16-12-15(16)13-24-7-9-26(10-8-24)19-18-17(28-23-19)2-11-29-18/h2,4,6,11,14-16H,1,3,5,7-10,12-13H2,(H,22,27)/t15-,16+/m0/s1
InChIKeyJFBDNWYYURJZIK-JKSUJKDBSA-N
MW414.54 g/mol
LogP2.05
Rot. Bonds8

About 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

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 (PubChem CID 91104753) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
PubChem CID91104753
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC Namecis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[(4-thieno[2,3-d][1,2]oxazol-3-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
SMILESO=C(NCCCn1ccnc1)[C@@H]1C[C@H]1CN1CCN(c2noc3ccsc23)CC1
InChIInChI=1S/C20H26N6O2S/c27-20(22-3-1-5-25-6-4-21-14-25)16-12-15(16)13-24-7-9-26(10-8-24)19-18-17(28-23-19)2-11-29-18/h2,4,6,11,14-16H,1,3,5,7-10,12-13H2,(H,22,27)/t15-,16+/m0/s1
InChIKeyJFBDNWYYURJZIK-JKSUJKDBSA-N
XLogP2.05
TPSA79.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
trans-(1S,2S)-N-(3-imidazol-1-ylpropyl)-2-naphthalen-2-ylcyclopropane-1-carboxamide
CID 97084572
(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
N-(3-imidazol-1-ylpropyl)-1-methylpiperidine-3-carboxamide
CID 132649483
N-(3-imidazol-1-ylpropyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51265544
N-(3-imidazol-1-ylpropyl)pyrrolidine-2-carboxamide
CID 43112147
(1R,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124536386
(1S,2R,3S,4R)-3-(3-imidazol-1-ylpropylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11870175

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-ylpiperazin-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-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide (CID 91104753) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCCn1ccnc1)[C@@H]1C[C@H]1CN1CCN(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-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is JFBDNWYYURJZIK-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H26N6O2S/c27-20(22-3-1-5-25-6-4-21-14-25)16-12-15(16)13-24-7-9-26(10-8-24)19-18-17(28-23-19)2-11-29-18/h2,4,6,11,14-16H,1,3,5,7-10,12-13H2,(H,22,27)/t15-,16+/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-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide?
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 has a molecular weight of 414.54 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-ylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 91104753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).