tert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate

C22H35N5O3S — CID 110050192

IUPACtert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)N1CC2CCC(NC(=O)OC(C)(C)C)C2C1
InChIInChI=1S/C22H35N5O3S/c1-22(2,3)30-21(29)25-18-9-8-15-13-27(14-17(15)18)20(24-12-19(28)26(4)5)23-11-16-7-6-10-31-16/h6-7,10,15,17-18H,8-9,11-14H2,1-5H3,(H,23,24)(H,25,29)
InChIKeyTZMDEPFYLPIERO-UHFFFAOYSA-N
MW449.62 g/mol
LogP2.52
Rot. Bonds5

About tert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate

tert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate (PubChem CID 110050192) has the molecular formula C22H35N5O3S and a molecular weight of 449.62 g/mol. Its IUPAC name is tert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
PubChem CID110050192
Molecular FormulaC22H35N5O3S
Molecular Weight449.62 g/mol
Exact Mass449.25
IUPAC Nametert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
SMILESCN(C)C(=O)C/N=C(\NCc1cccs1)N1CC2CCC(NC(=O)OC(C)(C)C)C2C1
InChIInChI=1S/C22H35N5O3S/c1-22(2,3)30-21(29)25-18-9-8-15-13-27(14-17(15)18)20(24-12-19(28)26(4)5)23-11-16-7-6-10-31-16/h6-7,10,15,17-18H,8-9,11-14H2,1-5H3,(H,23,24)(H,25,29)
InChIKeyTZMDEPFYLPIERO-UHFFFAOYSA-N
XLogP2.52
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[N-butyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 110050178
tert-butyl N-[2-[N-(2-bicyclo[2.2.1]heptanyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;hydroiodide
CID 110050181
2-[[(3,4-dimethylpiperidin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049443
N,N-dimethyl-2-[[[4-(oxan-2-ylmethoxy)piperidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110043051
N,N-dimethyl-2-[[[4-(oxolane-2-carbonyl)piperazin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 111302268
tert-butyl N-[1-cyclopropyl-2-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110034368
2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048674
2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048030
2-[[(4-cyclohexylpiperazin-1-yl)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048029
N,N-dimethyl-2-[[[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide
CID 110042062
2-[[[3-(2-chlorophenoxy)pyrrolidin-1-yl]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110048851
2-[[6-azaspiro[3.4]octan-6-yl-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate (CID 110050192) is tert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate is CN(C)C(=O)C/N=C(\NCc1cccs1)N1CC2CCC(NC(=O)OC(C)(C)C)C2C1.
What is the InChIKey of tert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
The InChIKey is TZMDEPFYLPIERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3S/c1-22(2,3)30-21(29)25-18-9-8-15-13-27(14-17(15)18)20(24-12-19(28)26(4)5)23-11-16-7-6-10-31-16/h6-7,10,15,17-18H,8-9,11-14H2,1-5H3,(H,23,24)(H,25,29).
What are the key properties of tert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate?
tert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate has a molecular weight of 449.62 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate is sourced from PubChem (CID 110050192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).