3-[[4-[2-[[(1R,5S)-3-(5-propylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol

C28H35N5O4S2 — CID 71275498

IUPAC3-[[4-[2-[[(1R,5S)-3-(5-propylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
SMILESCCCc1cnc(N2C[C@@H]3C(COc4nc5ccc(C6=CCN(S(=O)(=O)CCCO)CC6)cc5s4)[C@@H]3C2)nc1
InChIInChI=1S/C28H35N5O4S2/c1-2-4-19-14-29-27(30-15-19)32-16-22-23(17-32)24(22)18-37-28-31-25-6-5-21(13-26(25)38-28)20-7-9-33(10-8-20)39(35,36)12-3-11-34/h5-7,13-15,22-24,34H,2-4,8-12,16-18H2,1H3/t22-,23+,24?
InChIKeyWQKBWDDEUSLCDC-VSGJHWFKSA-N
MW569.75 g/mol
LogP3.60
Rot. Bonds11

About 3-[[4-[2-[[(1R,5S)-3-(5-propylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol

3-[[4-[2-[[(1R,5S)-3-(5-propylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol (PubChem CID 71275498) has the molecular formula C28H35N5O4S2 and a molecular weight of 569.75 g/mol. Its IUPAC name is 3-[[4-[2-[[(1R,5S)-3-(5-propylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[2-[[(1R,5S)-3-(5-propylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
PubChem CID71275498
Molecular FormulaC28H35N5O4S2
Molecular Weight569.75 g/mol
Exact Mass569.21
IUPAC Name3-[[4-[2-[[(1R,5S)-3-(5-propylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
SMILESCCCc1cnc(N2C[C@@H]3C(COc4nc5ccc(C6=CCN(S(=O)(=O)CCCO)CC6)cc5s4)[C@@H]3C2)nc1
InChIInChI=1S/C28H35N5O4S2/c1-2-4-19-14-29-27(30-15-19)32-16-22-23(17-32)24(22)18-37-28-31-25-6-5-21(13-26(25)38-28)20-7-9-33(10-8-20)39(35,36)12-3-11-34/h5-7,13-15,22-24,34H,2-4,8-12,16-18H2,1H3/t22-,23+,24?
InChIKeyWQKBWDDEUSLCDC-VSGJHWFKSA-N
XLogP3.60
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.75
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[2-[[(1R,5S)-3-(5-propylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[[(1R,5S)-3-(5-propylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?
The IUPAC name of 3-[[4-[2-[[(1R,5S)-3-(5-propylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol (CID 71275498) is 3-[[4-[2-[[(1R,5S)-3-(5-propylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol.
What is the SMILES notation for 3-[[4-[2-[[(1R,5S)-3-(5-propylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?
The canonical SMILES for 3-[[4-[2-[[(1R,5S)-3-(5-propylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol is CCCc1cnc(N2C[C@@H]3C(COc4nc5ccc(C6=CCN(S(=O)(=O)CCCO)CC6)cc5s4)[C@@H]3C2)nc1.
What is the InChIKey of 3-[[4-[2-[[(1R,5S)-3-(5-propylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?
The InChIKey is WQKBWDDEUSLCDC-VSGJHWFKSA-N. The full InChI is InChI=1S/C28H35N5O4S2/c1-2-4-19-14-29-27(30-15-19)32-16-22-23(17-32)24(22)18-37-28-31-25-6-5-21(13-26(25)38-28)20-7-9-33(10-8-20)39(35,36)12-3-11-34/h5-7,13-15,22-24,34H,2-4,8-12,16-18H2,1H3/t22-,23+,24?.
What are the key properties of 3-[[4-[2-[[(1R,5S)-3-(5-propylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol?
3-[[4-[2-[[(1R,5S)-3-(5-propylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol has a molecular weight of 569.75 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[[(1R,5S)-3-(5-propylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methoxy]-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol is sourced from PubChem (CID 71275498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).