2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide

C25H27N5O6S — CID 22034194

IUPAC2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)CCC2.NCc1cccc(C(=O)N(CC(=O)O)c2csc(NC(=O)CO)n2)c1
InChIInChI=1S/C15H16N4O5S.C10H11NO/c16-5-9-2-1-3-10(4-9)14(24)19(6-13(22)23)11-8-25-15(17-11)18-12(21)7-20;11-10(12)9-5-4-7-2-1-3-8(7)6-9/h1-4,8,20H,5-7,16H2,(H,22,23)(H,17,18,21);4-6H,1-3H2,(H2,11,12)
InChIKeyJTPYKTGGCCKAFK-UHFFFAOYSA-N
MW525.59 g/mol
LogP1.54
Rot. Bonds8

About 2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide

2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 22034194) has the molecular formula C25H27N5O6S and a molecular weight of 525.59 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide
PubChem CID22034194
Molecular FormulaC25H27N5O6S
Molecular Weight525.59 g/mol
Exact Mass525.17
IUPAC Name2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)CCC2.NCc1cccc(C(=O)N(CC(=O)O)c2csc(NC(=O)CO)n2)c1
InChIInChI=1S/C15H16N4O5S.C10H11NO/c16-5-9-2-1-3-10(4-9)14(24)19(6-13(22)23)11-8-25-15(17-11)18-12(21)7-20;11-10(12)9-5-4-7-2-1-3-8(7)6-9/h1-4,8,20H,5-7,16H2,(H,22,23)(H,17,18,21);4-6H,1-3H2,(H2,11,12)
InChIKeyJTPYKTGGCCKAFK-UHFFFAOYSA-N
XLogP1.54
TPSA188.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of 2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide (CID 22034194) is 2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for 2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for 2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide is NC(=O)c1ccc2c(c1)CCC2.NCc1cccc(C(=O)N(CC(=O)O)c2csc(NC(=O)CO)n2)c1.
What is the InChIKey of 2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is JTPYKTGGCCKAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5S.C10H11NO/c16-5-9-2-1-3-10(4-9)14(24)19(6-13(22)23)11-8-25-15(17-11)18-12(21)7-20;11-10(12)9-5-4-7-2-1-3-8(7)6-9/h1-4,8,20H,5-7,16H2,(H,22,23)(H,17,18,21);4-6H,1-3H2,(H2,11,12).
What are the key properties of 2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide?
2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 525.59 g/mol, XLogP of 1.54, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 22034194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).