1-N-propylsulfanyl-3-N-[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine

C17H21N5S2 — CID 155599735

IUPAC1-N-propylsulfanyl-3-N-[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine
SMILESCCCSNC1CC(Nc2c(-c3nccs3)cnc3[nH]ccc23)C1
InChIInChI=1S/C17H21N5S2/c1-2-6-24-22-12-8-11(9-12)21-15-13-3-4-18-16(13)20-10-14(15)17-19-5-7-23-17/h3-5,7,10-12,22H,2,6,8-9H2,1H3,(H2,18,20,21)
InChIKeyPAVDETZVGIRMJB-UHFFFAOYSA-N
MW359.52 g/mol
LogP4.28
Rot. Bonds7

About 1-N-propylsulfanyl-3-N-[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine

1-N-propylsulfanyl-3-N-[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine (PubChem CID 155599735) has the molecular formula C17H21N5S2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 1-N-propylsulfanyl-3-N-[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-propylsulfanyl-3-N-[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine
PubChem CID155599735
Molecular FormulaC17H21N5S2
Molecular Weight359.52 g/mol
Exact Mass359.12
IUPAC Name1-N-propylsulfanyl-3-N-[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine
SMILESCCCSNC1CC(Nc2c(-c3nccs3)cnc3[nH]ccc23)C1
InChIInChI=1S/C17H21N5S2/c1-2-6-24-22-12-8-11(9-12)21-15-13-3-4-18-16(13)20-10-14(15)17-19-5-7-23-17/h3-5,7,10-12,22H,2,6,8-9H2,1H3,(H2,18,20,21)
InChIKeyPAVDETZVGIRMJB-UHFFFAOYSA-N
XLogP4.28
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-propylsulfanyl-3-N-[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine?
The IUPAC name of 1-N-propylsulfanyl-3-N-[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine (CID 155599735) is 1-N-propylsulfanyl-3-N-[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-propylsulfanyl-3-N-[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-propylsulfanyl-3-N-[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine is CCCSNC1CC(Nc2c(-c3nccs3)cnc3[nH]ccc23)C1.
What is the InChIKey of 1-N-propylsulfanyl-3-N-[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine?
The InChIKey is PAVDETZVGIRMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5S2/c1-2-6-24-22-12-8-11(9-12)21-15-13-3-4-18-16(13)20-10-14(15)17-19-5-7-23-17/h3-5,7,10-12,22H,2,6,8-9H2,1H3,(H2,18,20,21).
What are the key properties of 1-N-propylsulfanyl-3-N-[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine?
1-N-propylsulfanyl-3-N-[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine has a molecular weight of 359.52 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-propylsulfanyl-3-N-[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine is sourced from PubChem (CID 155599735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).