N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(6-chloro-3-pyridinyl)-1H-pyrrole-2-carboxamide

C16H16ClN5O2S — CID 155924213

IUPACN-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(6-chloro-3-pyridinyl)-1H-pyrrole-2-carboxamide
SMILESNCC(NC(=O)c1ccc(-c2ccc(Cl)nc2)[nH]1)c1nc(CO)cs1
InChIInChI=1S/C16H16ClN5O2S/c17-14-4-1-9(6-19-14)11-2-3-12(21-11)15(24)22-13(5-18)16-20-10(7-23)8-25-16/h1-4,6,8,13,21,23H,5,7,18H2,(H,22,24)
InChIKeyYFQHISNHMXIJIR-UHFFFAOYSA-N
MW377.86 g/mol
LogP2.11
Rot. Bonds6

About N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(6-chloro-3-pyridinyl)-1H-pyrrole-2-carboxamide

N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(6-chloro-3-pyridinyl)-1H-pyrrole-2-carboxamide (PubChem CID 155924213) has the molecular formula C16H16ClN5O2S and a molecular weight of 377.86 g/mol. Its IUPAC name is N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(6-chloro-3-pyridinyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(6-chloro-3-pyridinyl)-1H-pyrrole-2-carboxamide
PubChem CID155924213
Molecular FormulaC16H16ClN5O2S
Molecular Weight377.86 g/mol
Exact Mass377.07
IUPAC NameN-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(6-chloro-3-pyridinyl)-1H-pyrrole-2-carboxamide
SMILESNCC(NC(=O)c1ccc(-c2ccc(Cl)nc2)[nH]1)c1nc(CO)cs1
InChIInChI=1S/C16H16ClN5O2S/c17-14-4-1-9(6-19-14)11-2-3-12(21-11)15(24)22-13(5-18)16-20-10(7-23)8-25-16/h1-4,6,8,13,21,23H,5,7,18H2,(H,22,24)
InChIKeyYFQHISNHMXIJIR-UHFFFAOYSA-N
XLogP2.11
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.86
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(6-chloro-3-pyridinyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(6-chloro-3-pyridinyl)-1H-pyrrole-2-carboxamide (CID 155924213) is N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(6-chloro-3-pyridinyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(6-chloro-3-pyridinyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(6-chloro-3-pyridinyl)-1H-pyrrole-2-carboxamide is NCC(NC(=O)c1ccc(-c2ccc(Cl)nc2)[nH]1)c1nc(CO)cs1.
What is the InChIKey of N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(6-chloro-3-pyridinyl)-1H-pyrrole-2-carboxamide?
The InChIKey is YFQHISNHMXIJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2S/c17-14-4-1-9(6-19-14)11-2-3-12(21-11)15(24)22-13(5-18)16-20-10(7-23)8-25-16/h1-4,6,8,13,21,23H,5,7,18H2,(H,22,24).
What are the key properties of N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(6-chloro-3-pyridinyl)-1H-pyrrole-2-carboxamide?
N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(6-chloro-3-pyridinyl)-1H-pyrrole-2-carboxamide has a molecular weight of 377.86 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(6-chloro-3-pyridinyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 155924213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).