tert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate

C33H41N5O4S — CID 134567014

IUPACtert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate
SMILES[H]/N=C(\c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1)c1cc(NC(=O)C(c2ccsc2)N2CCCC2)ccc1N
InChIInChI=1S/C33H41N5O4S/c1-33(2,3)42-32(40)38-17-12-26(13-18-38)41-25-9-6-22(7-10-25)29(35)27-20-24(8-11-28(27)34)36-31(39)30(23-14-19-43-21-23)37-15-4-5-16-37/h6-11,14,19-21,26,30,35H,4-5,12-13,15-18,34H2,1-3H3,(H,36,39)/b35-29+
InChIKeyWUBXNBFXGHERAS-OZMGXUMRSA-N
MW603.79 g/mol
LogP6.30
Rot. Bonds8

About tert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate (PubChem CID 134567014) has the molecular formula C33H41N5O4S and a molecular weight of 603.79 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate
PubChem CID134567014
Molecular FormulaC33H41N5O4S
Molecular Weight603.79 g/mol
Exact Mass603.29
IUPAC Nametert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate
SMILES[H]/N=C(\c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1)c1cc(NC(=O)C(c2ccsc2)N2CCCC2)ccc1N
InChIInChI=1S/C33H41N5O4S/c1-33(2,3)42-32(40)38-17-12-26(13-18-38)41-25-9-6-22(7-10-25)29(35)27-20-24(8-11-28(27)34)36-31(39)30(23-14-19-43-21-23)37-15-4-5-16-37/h6-11,14,19-21,26,30,35H,4-5,12-13,15-18,34H2,1-3H3,(H,36,39)/b35-29+
InChIKeyWUBXNBFXGHERAS-OZMGXUMRSA-N
XLogP6.30
TPSA120.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea
CID 134567191
2-(azetidin-1-yl)-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]-2-thiophen-3-ylacetamide
CID 86711069
N-[3-[4-[1-(2-fluoroethyl)piperidin-4-yl]oxyphenyl]-1H-indazol-5-yl]-2-pyrrolidin-1-yl-2-thiophen-3-ylacetamide
CID 86710994
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one
CID 134567194
tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate
CID 71502739
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate
CID 124636293

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate (CID 134567014) is tert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate is [H]/N=C(\c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1)c1cc(NC(=O)C(c2ccsc2)N2CCCC2)ccc1N.
What is the InChIKey of tert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is WUBXNBFXGHERAS-OZMGXUMRSA-N. The full InChI is InChI=1S/C33H41N5O4S/c1-33(2,3)42-32(40)38-17-12-26(13-18-38)41-25-9-6-22(7-10-25)29(35)27-20-24(8-11-28(27)34)36-31(39)30(23-14-19-43-21-23)37-15-4-5-16-37/h6-11,14,19-21,26,30,35H,4-5,12-13,15-18,34H2,1-3H3,(H,36,39)/b35-29+.
What are the key properties of tert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 603.79 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 134567014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).