tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

C21H36IN5O2S — CID 111084378

IUPACtert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CC2CCCN(Cc3cccs3)C2)CC1.I
InChIInChI=1S/C21H35N5O2S.HI/c1-21(2,3)28-20(27)26-11-9-25(10-12-26)19(22)23-14-17-6-4-8-24(15-17)16-18-7-5-13-29-18;/h5,7,13,17H,4,6,8-12,14-16H2,1-3H3,(H2,22,23);1H
InChIKeyNFGQHFGZOIVVPN-UHFFFAOYSA-N
MW549.52 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111084378) has the molecular formula C21H36IN5O2S and a molecular weight of 549.52 g/mol. Its IUPAC name is tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111084378
Molecular FormulaC21H36IN5O2S
Molecular Weight549.52 g/mol
Exact Mass549.16
IUPAC Nametert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCN(/C(N)=N/CC2CCCN(Cc3cccs3)C2)CC1.I
InChIInChI=1S/C21H35N5O2S.HI/c1-21(2,3)28-20(27)26-11-9-25(10-12-26)19(22)23-14-17-6-4-8-24(15-17)16-18-7-5-13-29-18;/h5,7,13,17H,4,6,8-12,14-16H2,1-3H3,(H2,22,23);1H
InChIKeyNFGQHFGZOIVVPN-UHFFFAOYSA-N
XLogP3.45
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111084469
N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 75534650
4-(1,3-thiazol-2-yl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperazine-1-carboximidamide
CID 111084395
1-propan-2-yl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084344
tert-butyl 3-[[[amino-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111083010
tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730803
1-cyclopropyl-1-methyl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 110030642
tert-butyl 4-[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111820088
1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084350
1-cyclohexyl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084324
tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111349411
N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955429

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111084378) is tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCN(/C(N)=N/CC2CCCN(Cc3cccs3)C2)CC1.I.
What is the InChIKey of tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is NFGQHFGZOIVVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2S.HI/c1-21(2,3)28-20(27)26-11-9-25(10-12-26)19(22)23-14-17-6-4-8-24(15-17)16-18-7-5-13-29-18;/h5,7,13,17H,4,6,8-12,14-16H2,1-3H3,(H2,22,23);1H.
What are the key properties of tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide?
tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 549.52 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111084378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).