N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-hydroxyethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

C20H22N6O5S2 — CID 169251532

IUPACN-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-hydroxyethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@H](CO)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1
InChIInChI=1S/C20H22N6O5S2/c1-2-31-18-10-21-8-15(24-18)17-9-23-20(32-17)19(28)25-16(11-27)14-7-12(5-6-22-14)26-33(29,30)13-3-4-13/h5-10,13,16,27H,2-4,11H2,1H3,(H,22,26)(H,25,28)/t16-/m1/s1
InChIKeyZTEJDMMCNLJQKT-MRXNPFEDSA-N
MW490.57 g/mol
LogP1.76
Rot. Bonds10

About N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-hydroxyethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide

N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-hydroxyethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (PubChem CID 169251532) has the molecular formula C20H22N6O5S2 and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-hydroxyethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-hydroxyethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
PubChem CID169251532
Molecular FormulaC20H22N6O5S2
Molecular Weight490.57 g/mol
Exact Mass490.11
IUPAC NameN-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-hydroxyethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide
SMILESCCOc1cncc(-c2cnc(C(=O)N[C@H](CO)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1
InChIInChI=1S/C20H22N6O5S2/c1-2-31-18-10-21-8-15(24-18)17-9-23-20(32-17)19(28)25-16(11-27)14-7-12(5-6-22-14)26-33(29,30)13-3-4-13/h5-10,13,16,27H,2-4,11H2,1H3,(H,22,26)(H,25,28)/t16-/m1/s1
InChIKeyZTEJDMMCNLJQKT-MRXNPFEDSA-N
XLogP1.76
TPSA156.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-hydroxyethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-hydroxyethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide (CID 169251532) is N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-hydroxyethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-hydroxyethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-hydroxyethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is CCOc1cncc(-c2cnc(C(=O)N[C@H](CO)c3cc(NS(=O)(=O)C4CC4)ccn3)s2)n1.
What is the InChIKey of N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-hydroxyethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is ZTEJDMMCNLJQKT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N6O5S2/c1-2-31-18-10-21-8-15(24-18)17-9-23-20(32-17)19(28)25-16(11-27)14-7-12(5-6-22-14)26-33(29,30)13-3-4-13/h5-10,13,16,27H,2-4,11H2,1H3,(H,22,26)(H,25,28)/t16-/m1/s1.
What are the key properties of N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-hydroxyethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide?
N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-hydroxyethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 1.76, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(cyclopropylsulfonylamino)-2-pyridinyl]-2-hydroxyethyl]-5-(6-ethoxypyrazin-2-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 169251532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).