4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde

C20H17N5OS — CID 143482991

IUPAC4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
SMILESO=CN1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C20H17N5OS/c26-12-25-7-4-13(5-8-25)18-10-15-16(3-6-21-20(15)24-18)23-14-1-2-17-19(9-14)27-11-22-17/h1-4,6,9-12H,5,7-8H2,(H2,21,23,24)
InChIKeyQNSNLAYSTWASKR-UHFFFAOYSA-N
MW375.46 g/mol
LogP4.16
Rot. Bonds4

About 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde

4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde (PubChem CID 143482991) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
PubChem CID143482991
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
SMILESO=CN1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1
InChIInChI=1S/C20H17N5OS/c26-12-25-7-4-13(5-8-25)18-10-15-16(3-6-21-20(15)24-18)23-14-1-2-17-19(9-14)27-11-22-17/h1-4,6,9-12H,5,7-8H2,(H2,21,23,24)
InChIKeyQNSNLAYSTWASKR-UHFFFAOYSA-N
XLogP4.16
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde (CID 143482991) is 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The canonical SMILES for 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde is O=CN1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
The InChIKey is QNSNLAYSTWASKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c26-12-25-7-4-13(5-8-25)18-10-15-16(3-6-21-20(15)24-18)23-14-1-2-17-19(9-14)27-11-22-17/h1-4,6,9-12H,5,7-8H2,(H2,21,23,24).
What are the key properties of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?
4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde has a molecular weight of 375.46 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde is sourced from PubChem (CID 143482991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).