5-[[2-[(2S,5S)-2-[2-[(4S)-4-methoxy-1,3,3-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

C30H38N6O4S — CID 169112370

IUPAC5-[[2-[(2S,5S)-2-[2-[(4S)-4-methoxy-1,3,3-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESCO[C@@]1(c2nc3cc([C@@H]4CC[C@H](C)CN4C(=O)C(=O)Nc4cncc(C(N)=O)c4)ccc3s2)CCN(C)CC1(C)C
InChIInChI=1S/C30H38N6O4S/c1-18-6-8-23(36(16-18)27(39)26(38)33-21-12-20(25(31)37)14-32-15-21)19-7-9-24-22(13-19)34-28(41-24)30(40-5)10-11-35(4)17-29(30,2)3/h7,9,12-15,18,23H,6,8,10-11,16-17H2,1-5H3,(H2,31,37)(H,33,38)/t18-,23-,30+/m0/s1
InChIKeyDDHCVRGMVHRAJR-SYENHDJVSA-N
MW578.74 g/mol
LogP3.93
Rot. Bonds5

About 5-[[2-[(2S,5S)-2-[2-[(4S)-4-methoxy-1,3,3-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide

5-[[2-[(2S,5S)-2-[2-[(4S)-4-methoxy-1,3,3-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (PubChem CID 169112370) has the molecular formula C30H38N6O4S and a molecular weight of 578.74 g/mol. Its IUPAC name is 5-[[2-[(2S,5S)-2-[2-[(4S)-4-methoxy-1,3,3-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[2-[(2S,5S)-2-[2-[(4S)-4-methoxy-1,3,3-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
PubChem CID169112370
Molecular FormulaC30H38N6O4S
Molecular Weight578.74 g/mol
Exact Mass578.27
IUPAC Name5-[[2-[(2S,5S)-2-[2-[(4S)-4-methoxy-1,3,3-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
SMILESCO[C@@]1(c2nc3cc([C@@H]4CC[C@H](C)CN4C(=O)C(=O)Nc4cncc(C(N)=O)c4)ccc3s2)CCN(C)CC1(C)C
InChIInChI=1S/C30H38N6O4S/c1-18-6-8-23(36(16-18)27(39)26(38)33-21-12-20(25(31)37)14-32-15-21)19-7-9-24-22(13-19)34-28(41-24)30(40-5)10-11-35(4)17-29(30,2)3/h7,9,12-15,18,23H,6,8,10-11,16-17H2,1-5H3,(H2,31,37)(H,33,38)/t18-,23-,30+/m0/s1
InChIKeyDDHCVRGMVHRAJR-SYENHDJVSA-N
XLogP3.93
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.74
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[2-[(2S,5S)-2-[2-[(4S)-4-methoxy-1,3,3-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(2S,5S)-2-[2-[(4S)-4-methoxy-1,3,3-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-[[2-[(2S,5S)-2-[2-[(4S)-4-methoxy-1,3,3-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide (CID 169112370) is 5-[[2-[(2S,5S)-2-[2-[(4S)-4-methoxy-1,3,3-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[2-[(2S,5S)-2-[2-[(4S)-4-methoxy-1,3,3-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-[[2-[(2S,5S)-2-[2-[(4S)-4-methoxy-1,3,3-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is CO[C@@]1(c2nc3cc([C@@H]4CC[C@H](C)CN4C(=O)C(=O)Nc4cncc(C(N)=O)c4)ccc3s2)CCN(C)CC1(C)C.
What is the InChIKey of 5-[[2-[(2S,5S)-2-[2-[(4S)-4-methoxy-1,3,3-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
The InChIKey is DDHCVRGMVHRAJR-SYENHDJVSA-N. The full InChI is InChI=1S/C30H38N6O4S/c1-18-6-8-23(36(16-18)27(39)26(38)33-21-12-20(25(31)37)14-32-15-21)19-7-9-24-22(13-19)34-28(41-24)30(40-5)10-11-35(4)17-29(30,2)3/h7,9,12-15,18,23H,6,8,10-11,16-17H2,1-5H3,(H2,31,37)(H,33,38)/t18-,23-,30+/m0/s1.
What are the key properties of 5-[[2-[(2S,5S)-2-[2-[(4S)-4-methoxy-1,3,3-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide?
5-[[2-[(2S,5S)-2-[2-[(4S)-4-methoxy-1,3,3-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide has a molecular weight of 578.74 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2S,5S)-2-[2-[(4S)-4-methoxy-1,3,3-trimethylpiperidin-4-yl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 169112370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).