(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate

C21H25N5O5S — CID 155681211

IUPAC(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N3CCC(C(=O)NCCC(=O)OC)CC3)s2)cc1
InChIInChI=1S/C21H25N5O5S/c1-30-17(27)6-9-24-19(28)14-7-10-26(11-8-14)21-25-12-16(32-21)20(29)31-15-4-2-13(3-5-15)18(22)23/h2-5,12,14H,6-11H2,1H3,(H3,22,23)(H,24,28)
InChIKeyOVRYEIBSHZNFCZ-UHFFFAOYSA-N
MW459.53 g/mol
LogP1.54
Rot. Bonds8

About (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate

(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 155681211) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID155681211
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Name(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2cnc(N3CCC(C(=O)NCCC(=O)OC)CC3)s2)cc1
InChIInChI=1S/C21H25N5O5S/c1-30-17(27)6-9-24-19(28)14-7-10-26(11-8-14)21-25-12-16(32-21)20(29)31-15-4-2-13(3-5-15)18(22)23/h2-5,12,14H,6-11H2,1H3,(H3,22,23)(H,24,28)
InChIKeyOVRYEIBSHZNFCZ-UHFFFAOYSA-N
XLogP1.54
TPSA147.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-carbamimidoylphenyl) 2-[4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 162325325
(4-carbamoylphenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 146242125
methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride
CID 19391280
(4-carbamimidoyl-2-fluorophenyl) 2-(4-methoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 161373997
(4-carbamimidoylphenyl) 2-[(3-methoxy-3-oxopropyl)-methylamino]-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 162319070
1-[6-(4-carbamimidoylphenoxy)carbonyl-1,3-benzothiazol-2-yl]piperidine-4-carboxylic acid
CID 155681206
methyl 2-[4-(methoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 80571616
methyl 3-[[1-(3-aminophenyl)piperidine-4-carbonyl]amino]propanoate
CID 142170407
methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 54526275
(2R)-1-[[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 121352993
ethyl 2-[[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carbonyl]amino]acetate
CID 133394837
acetic acid;methyl 3-[[2-(4-carbamimidoylbenzoyl)imino-3-hexyl-4-methyl-1,3-thiazolidine-5-carbonyl]amino]propanoate
CID 70278950

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 155681211) is (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate is [H]/N=C(\N)c1ccc(OC(=O)c2cnc(N3CCC(C(=O)NCCC(=O)OC)CC3)s2)cc1.
What is the InChIKey of (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is OVRYEIBSHZNFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-30-17(27)6-9-24-19(28)14-7-10-26(11-8-14)21-25-12-16(32-21)20(29)31-15-4-2-13(3-5-15)18(22)23/h2-5,12,14H,6-11H2,1H3,(H3,22,23)(H,24,28).
What are the key properties of (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
(4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 459.53 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylphenyl) 2-[4-[(3-methoxy-3-oxopropyl)carbamoyl]piperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 155681211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).