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

C20H18Cl2N4O3S — CID 25104702

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1
InChIInChI=1S/C20H18Cl2N4O3S/c21-13-1-2-15-17(8-13)30-19(24-15)25-20(29)26-5-3-11(4-6-26)18-14(22)7-12(9-23-18)16(28)10-27/h1-3,7-9,16,27-28H,4-6,10H2,(H,24,25,29)/t16-/m1/s1
InChIKeyPBQRGPBQFOIWMK-MRXNPFEDSA-N
MW465.36 g/mol
LogP4.34
Rot. Bonds4

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

N-(6-chloro-1,3-benzothiazol-2-yl)-4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 25104702) has the molecular formula C20H18Cl2N4O3S and a molecular weight of 465.36 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID25104702
Molecular FormulaC20H18Cl2N4O3S
Molecular Weight465.36 g/mol
Exact Mass464.05
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1
InChIInChI=1S/C20H18Cl2N4O3S/c21-13-1-2-15-17(8-13)30-19(24-15)25-20(29)26-5-3-11(4-6-26)18-14(22)7-12(9-23-18)16(28)10-27/h1-3,7-9,16,27-28H,4-6,10H2,(H,24,25,29)/t16-/m1/s1
InChIKeyPBQRGPBQFOIWMK-MRXNPFEDSA-N
XLogP4.34
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 25104702) is N-(6-chloro-1,3-benzothiazol-2-yl)-4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(Nc1nc2ccc(Cl)cc2s1)N1CC=C(c2ncc([C@H](O)CO)cc2Cl)CC1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is PBQRGPBQFOIWMK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18Cl2N4O3S/c21-13-1-2-15-17(8-13)30-19(24-15)25-20(29)26-5-3-11(4-6-26)18-14(22)7-12(9-23-18)16(28)10-27/h1-3,7-9,16,27-28H,4-6,10H2,(H,24,25,29)/t16-/m1/s1.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 465.36 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 25104702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).