3-[[(2S)-butan-2-yl]amino]-N-[6-cyclobutyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide

C30H35N5OS2 — CID 124117871

IUPAC3-[[(2S)-butan-2-yl]amino]-N-[6-cyclobutyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide
SMILESCC[C@H](C)NCCC(=O)NC1=C(C2=C(S1)CN(CC2)C3CCC3)C4=NC5=C(S4)C=CC(=C5)C6=CC=NC=C6
InChIInChI=1S/C30H35N5OS2/c1-3-19(2)32-15-11-27(36)34-30-28(23-12-16-35(18-26(23)38-30)22-5-4-6-22)29-33-24-17-21(7-8-25(24)37-29)20-9-13-31-14-10-20/h7-10,13-14,17,19,22,32H,3-6,11-12,15-16,18H2,1-2H3,(H,34,36)/t19-/m0/s1
InChIKeyXCEGFVPWYYXALX-IBGZPJMESA-N
MW545.80 g/mol
LogP6.00
Rot. Bonds9

About 3-[[(2S)-butan-2-yl]amino]-N-[6-cyclobutyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide

3-[[(2S)-butan-2-yl]amino]-N-[6-cyclobutyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide (PubChem CID 124117871) has the molecular formula C30H35N5OS2 and a molecular weight of 545.80 g/mol. Its IUPAC name is 3-[[(2S)-butan-2-yl]amino]-N-[6-cyclobutyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide.

Molecular Properties

Compound Name3-[[(2S)-butan-2-yl]amino]-N-[6-cyclobutyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide
PubChem CID124117871
Molecular FormulaC30H35N5OS2
Molecular Weight545.80 g/mol
Exact Mass545.23
IUPAC Name3-[[(2S)-butan-2-yl]amino]-N-[6-cyclobutyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide
SMILESCC[C@H](C)NCCC(=O)NC1=C(C2=C(S1)CN(CC2)C3CCC3)C4=NC5=C(S4)C=CC(=C5)C6=CC=NC=C6
InChIInChI=1S/C30H35N5OS2/c1-3-19(2)32-15-11-27(36)34-30-28(23-12-16-35(18-26(23)38-30)22-5-4-6-22)29-33-24-17-21(7-8-25(24)37-29)20-9-13-31-14-10-20/h7-10,13-14,17,19,22,32H,3-6,11-12,15-16,18H2,1-2H3,(H,34,36)/t19-/m0/s1
InChIKeyXCEGFVPWYYXALX-IBGZPJMESA-N
XLogP6.00
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity793

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.80
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[(2S)-butan-2-yl]amino]-N-[6-cyclobutyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-butan-2-yl]amino]-N-[6-cyclobutyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide?
The IUPAC name of 3-[[(2S)-butan-2-yl]amino]-N-[6-cyclobutyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide (CID 124117871) is 3-[[(2S)-butan-2-yl]amino]-N-[6-cyclobutyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide.
What is the SMILES notation for 3-[[(2S)-butan-2-yl]amino]-N-[6-cyclobutyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide?
The canonical SMILES for 3-[[(2S)-butan-2-yl]amino]-N-[6-cyclobutyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide is CC[C@H](C)NCCC(=O)NC1=C(C2=C(S1)CN(CC2)C3CCC3)C4=NC5=C(S4)C=CC(=C5)C6=CC=NC=C6.
What is the InChIKey of 3-[[(2S)-butan-2-yl]amino]-N-[6-cyclobutyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide?
The InChIKey is XCEGFVPWYYXALX-IBGZPJMESA-N. The full InChI is InChI=1S/C30H35N5OS2/c1-3-19(2)32-15-11-27(36)34-30-28(23-12-16-35(18-26(23)38-30)22-5-4-6-22)29-33-24-17-21(7-8-25(24)37-29)20-9-13-31-14-10-20/h7-10,13-14,17,19,22,32H,3-6,11-12,15-16,18H2,1-2H3,(H,34,36)/t19-/m0/s1.
What are the key properties of 3-[[(2S)-butan-2-yl]amino]-N-[6-cyclobutyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide?
3-[[(2S)-butan-2-yl]amino]-N-[6-cyclobutyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide has a molecular weight of 545.80 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-butan-2-yl]amino]-N-[6-cyclobutyl-3-(5-pyridin-4-yl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]propanamide is sourced from PubChem (CID 124117871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).