4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

C20H18ClFN4O3S — CID 25104598

IUPAC4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1
InChIInChI=1S/C20H18ClFN4O3S/c21-14-7-12(16(28)10-27)9-23-18(14)11-3-5-26(6-4-11)20(29)25-19-24-15-2-1-13(22)8-17(15)30-19/h1-3,7-9,16,27-28H,4-6,10H2,(H,24,25,29)/t16-/m1/s1
InChIKeyXVQDVMQSAHKNST-MRXNPFEDSA-N
MW448.91 g/mol
LogP3.83
Rot. Bonds4

About 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide

4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 25104598) has the molecular formula C20H18ClFN4O3S and a molecular weight of 448.91 g/mol. Its IUPAC name is 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID25104598
Molecular FormulaC20H18ClFN4O3S
Molecular Weight448.91 g/mol
Exact Mass448.08
IUPAC Name4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1
InChIInChI=1S/C20H18ClFN4O3S/c21-14-7-12(16(28)10-27)9-23-18(14)11-3-5-26(6-4-11)20(29)25-19-24-15-2-1-13(22)8-17(15)30-19/h1-3,7-9,16,27-28H,4-6,10H2,(H,24,25,29)/t16-/m1/s1
InChIKeyXVQDVMQSAHKNST-MRXNPFEDSA-N
XLogP3.83
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 25104598) is 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(Nc1nc2ccc(F)cc2s1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1.
What is the InChIKey of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is XVQDVMQSAHKNST-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18ClFN4O3S/c21-14-7-12(16(28)10-27)9-23-18(14)11-3-5-26(6-4-11)20(29)25-19-24-15-2-1-13(22)8-17(15)30-19/h1-3,7-9,16,27-28H,4-6,10H2,(H,24,25,29)/t16-/m1/s1.
What are the key properties of 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 448.91 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 25104598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).