4-[[4-carbamoyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid

C20H25N5O4S2 — CID 18550408

IUPAC4-[[4-carbamoyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
SMILESNC(=O)c1c(C(S)c2ccc(C(=O)O)cc2)nsc1NC(=O)NCCCN1CCCC1
InChIInChI=1S/C20H25N5O4S2/c21-17(26)14-15(16(30)12-4-6-13(7-5-12)19(27)28)24-31-18(14)23-20(29)22-8-3-11-25-9-1-2-10-25/h4-7,16,30H,1-3,8-11H2,(H2,21,26)(H,27,28)(H2,22,23,29)
InChIKeyIDJANVSPTBODDA-UHFFFAOYSA-N
MW463.59 g/mol
LogP2.57
Rot. Bonds9

About 4-[[4-carbamoyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid

4-[[4-carbamoyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid (PubChem CID 18550408) has the molecular formula C20H25N5O4S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 4-[[4-carbamoyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-carbamoyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
PubChem CID18550408
Molecular FormulaC20H25N5O4S2
Molecular Weight463.59 g/mol
Exact Mass463.13
IUPAC Name4-[[4-carbamoyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid
SMILESNC(=O)c1c(C(S)c2ccc(C(=O)O)cc2)nsc1NC(=O)NCCCN1CCCC1
InChIInChI=1S/C20H25N5O4S2/c21-17(26)14-15(16(30)12-4-6-13(7-5-12)19(27)28)24-31-18(14)23-20(29)22-8-3-11-25-9-1-2-10-25/h4-7,16,30H,1-3,8-11H2,(H2,21,26)(H,27,28)(H2,22,23,29)
InChIKeyIDJANVSPTBODDA-UHFFFAOYSA-N
XLogP2.57
TPSA137.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-carbamoyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[4-carbamoyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid (CID 18550408) is 4-[[4-carbamoyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-carbamoyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-carbamoyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid is NC(=O)c1c(C(S)c2ccc(C(=O)O)cc2)nsc1NC(=O)NCCCN1CCCC1.
What is the InChIKey of 4-[[4-carbamoyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
The InChIKey is IDJANVSPTBODDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S2/c21-17(26)14-15(16(30)12-4-6-13(7-5-12)19(27)28)24-31-18(14)23-20(29)22-8-3-11-25-9-1-2-10-25/h4-7,16,30H,1-3,8-11H2,(H2,21,26)(H,27,28)(H2,22,23,29).
What are the key properties of 4-[[4-carbamoyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid?
4-[[4-carbamoyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid has a molecular weight of 463.59 g/mol, XLogP of 2.57, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-carbamoyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazol-3-yl]-sulfanylmethyl]benzoic acid is sourced from PubChem (CID 18550408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).