(2S)-2-amino-N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-hydroxypropanamide

C18H18ClN5O4S2 — CID 121445810

IUPAC(2S)-2-amino-N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-hydroxypropanamide
SMILESCc1nc(NC(=O)[C@@H](N)CO)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H18ClN5O4S2/c1-10-15(29-18(22-10)23-17(26)13(20)9-25)11-7-14(16(19)21-8-11)24-30(27,28)12-5-3-2-4-6-12/h2-8,13,24-25H,9,20H2,1H3,(H,22,23,26)/t13-/m0/s1
InChIKeyKHRLDQKYINODSW-ZDUSSCGKSA-N
MW467.96 g/mol
LogP2.23
Rot. Bonds7

About (2S)-2-amino-N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-hydroxypropanamide

(2S)-2-amino-N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-hydroxypropanamide (PubChem CID 121445810) has the molecular formula C18H18ClN5O4S2 and a molecular weight of 467.96 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-hydroxypropanamide
PubChem CID121445810
Molecular FormulaC18H18ClN5O4S2
Molecular Weight467.96 g/mol
Exact Mass467.05
IUPAC Name(2S)-2-amino-N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-hydroxypropanamide
SMILESCc1nc(NC(=O)[C@@H](N)CO)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H18ClN5O4S2/c1-10-15(29-18(22-10)23-17(26)13(20)9-25)11-7-14(16(19)21-8-11)24-30(27,28)12-5-3-2-4-6-12/h2-8,13,24-25H,9,20H2,1H3,(H,22,23,26)/t13-/m0/s1
InChIKeyKHRLDQKYINODSW-ZDUSSCGKSA-N
XLogP2.23
TPSA147.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-hydroxypropanamide?
The IUPAC name of (2S)-2-amino-N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-hydroxypropanamide (CID 121445810) is (2S)-2-amino-N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-hydroxypropanamide.
What is the SMILES notation for (2S)-2-amino-N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-hydroxypropanamide?
The canonical SMILES for (2S)-2-amino-N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-hydroxypropanamide is Cc1nc(NC(=O)[C@@H](N)CO)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (2S)-2-amino-N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-hydroxypropanamide?
The InChIKey is KHRLDQKYINODSW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClN5O4S2/c1-10-15(29-18(22-10)23-17(26)13(20)9-25)11-7-14(16(19)21-8-11)24-30(27,28)12-5-3-2-4-6-12/h2-8,13,24-25H,9,20H2,1H3,(H,22,23,26)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-hydroxypropanamide?
(2S)-2-amino-N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-hydroxypropanamide has a molecular weight of 467.96 g/mol, XLogP of 2.23, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]-3-hydroxypropanamide is sourced from PubChem (CID 121445810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).