(2S)-1-[[6-[[2-chloro-3-[2-fluoro-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid

C32H30ClFN6O4S — CID 135146342

IUPAC(2S)-1-[[6-[[2-chloro-3-[2-fluoro-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(Nc1cccc(-c2cccc(NC(=O)c3nc4c(s3)CNCC4)c2F)c1Cl)c1ccc(CN2CCCC[C@H]2C(=O)O)cn1
InChIInChI=1S/C32H30ClFN6O4S/c33-27-19(20-6-4-8-23(28(20)34)38-30(42)31-39-21-12-13-35-16-26(21)45-31)5-3-7-22(27)37-29(41)24-11-10-18(15-36-24)17-40-14-2-1-9-25(40)32(43)44/h3-8,10-11,15,25,35H,1-2,9,12-14,16-17H2,(H,37,41)(H,38,42)(H,43,44)/t25-/m0/s1
InChIKeySNBLBYJDZUVFRQ-VWLOTQADSA-N
MW649.15 g/mol
LogP5.59
Rot. Bonds8

About (2S)-1-[[6-[[2-chloro-3-[2-fluoro-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[6-[[2-chloro-3-[2-fluoro-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 135146342) has the molecular formula C32H30ClFN6O4S and a molecular weight of 649.15 g/mol. Its IUPAC name is (2S)-1-[[6-[[2-chloro-3-[2-fluoro-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-[[2-chloro-3-[2-fluoro-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID135146342
Molecular FormulaC32H30ClFN6O4S
Molecular Weight649.15 g/mol
Exact Mass648.17
IUPAC Name(2S)-1-[[6-[[2-chloro-3-[2-fluoro-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESO=C(Nc1cccc(-c2cccc(NC(=O)c3nc4c(s3)CNCC4)c2F)c1Cl)c1ccc(CN2CCCC[C@H]2C(=O)O)cn1
InChIInChI=1S/C32H30ClFN6O4S/c33-27-19(20-6-4-8-23(28(20)34)38-30(42)31-39-21-12-13-35-16-26(21)45-31)5-3-7-22(27)37-29(41)24-11-10-18(15-36-24)17-40-14-2-1-9-25(40)32(43)44/h3-8,10-11,15,25,35H,1-2,9,12-14,16-17H2,(H,37,41)(H,38,42)(H,43,44)/t25-/m0/s1
InChIKeySNBLBYJDZUVFRQ-VWLOTQADSA-N
XLogP5.59
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.15
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[6-[[2-chloro-3-[2-fluoro-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[[2-chloro-3-[2-fluoro-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-[[2-chloro-3-[2-fluoro-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 135146342) is (2S)-1-[[6-[[2-chloro-3-[2-fluoro-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-[[2-chloro-3-[2-fluoro-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-[[2-chloro-3-[2-fluoro-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is O=C(Nc1cccc(-c2cccc(NC(=O)c3nc4c(s3)CNCC4)c2F)c1Cl)c1ccc(CN2CCCC[C@H]2C(=O)O)cn1.
What is the InChIKey of (2S)-1-[[6-[[2-chloro-3-[2-fluoro-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is SNBLBYJDZUVFRQ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H30ClFN6O4S/c33-27-19(20-6-4-8-23(28(20)34)38-30(42)31-39-21-12-13-35-16-26(21)45-31)5-3-7-22(27)37-29(41)24-11-10-18(15-36-24)17-40-14-2-1-9-25(40)32(43)44/h3-8,10-11,15,25,35H,1-2,9,12-14,16-17H2,(H,37,41)(H,38,42)(H,43,44)/t25-/m0/s1.
What are the key properties of (2S)-1-[[6-[[2-chloro-3-[2-fluoro-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[6-[[2-chloro-3-[2-fluoro-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 649.15 g/mol, XLogP of 5.59, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[[2-chloro-3-[2-fluoro-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 135146342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).