3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide

C19H25N5O2S2 — CID 54309791

IUPAC3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(SCc2ccccc2)nsc1NC(=O)NCCCN1CCCC1
InChIInChI=1S/C19H25N5O2S2/c20-16(25)15-17(22-19(26)21-9-6-12-24-10-4-5-11-24)28-23-18(15)27-13-14-7-2-1-3-8-14/h1-3,7-8H,4-6,9-13H2,(H2,20,25)(H2,21,22,26)
InChIKeySKBQUKSPDALSCU-UHFFFAOYSA-N
MW419.58 g/mol
LogP3.14
Rot. Bonds9

About 3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide

3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide (PubChem CID 54309791) has the molecular formula C19H25N5O2S2 and a molecular weight of 419.58 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
PubChem CID54309791
Molecular FormulaC19H25N5O2S2
Molecular Weight419.58 g/mol
Exact Mass419.14
IUPAC Name3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(SCc2ccccc2)nsc1NC(=O)NCCCN1CCCC1
InChIInChI=1S/C19H25N5O2S2/c20-16(25)15-17(22-19(26)21-9-6-12-24-10-4-5-11-24)28-23-18(15)27-13-14-7-2-1-3-8-14/h1-3,7-8H,4-6,9-13H2,(H2,20,25)(H2,21,22,26)
InChIKeySKBQUKSPDALSCU-UHFFFAOYSA-N
XLogP3.14
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.58
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide (CID 54309791) is 3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide is NC(=O)c1c(SCc2ccccc2)nsc1NC(=O)NCCCN1CCCC1.
What is the InChIKey of 3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
The InChIKey is SKBQUKSPDALSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S2/c20-16(25)15-17(22-19(26)21-9-6-12-24-10-4-5-11-24)28-23-18(15)27-13-14-7-2-1-3-8-14/h1-3,7-8H,4-6,9-13H2,(H2,20,25)(H2,21,22,26).
What are the key properties of 3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide?
3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide has a molecular weight of 419.58 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 54309791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).