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

C16H16ClN5O2S — CID 176514102

IUPACN-[(1R)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-5-yl]ethyl]-5-(5-chloro-2-pyridinyl)-1H-pyrrole-2-carboxamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cn2)[nH]1)c1cnc(CO)s1
InChIInChI=1S/C16H16ClN5O2S/c17-9-1-2-10(19-6-9)11-3-4-12(21-11)16(24)22-13(5-18)14-7-20-15(8-23)25-14/h1-4,6-7,13,21,23H,5,8,18H2,(H,22,24)/t13-/m1/s1
InChIKeyKLDPQMDXNWNRRJ-CYBMUJFWSA-N
MW377.86 g/mol
LogP2.11
Rot. Bonds6

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

N-[(1R)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-5-yl]ethyl]-5-(5-chloro-2-pyridinyl)-1H-pyrrole-2-carboxamide (PubChem CID 176514102) has the molecular formula C16H16ClN5O2S and a molecular weight of 377.86 g/mol. Its IUPAC name is N-[(1R)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-5-yl]ethyl]-5-(5-chloro-2-pyridinyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-5-yl]ethyl]-5-(5-chloro-2-pyridinyl)-1H-pyrrole-2-carboxamide
PubChem CID176514102
Molecular FormulaC16H16ClN5O2S
Molecular Weight377.86 g/mol
Exact Mass377.07
IUPAC NameN-[(1R)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-5-yl]ethyl]-5-(5-chloro-2-pyridinyl)-1H-pyrrole-2-carboxamide
SMILESNC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cn2)[nH]1)c1cnc(CO)s1
InChIInChI=1S/C16H16ClN5O2S/c17-9-1-2-10(19-6-9)11-3-4-12(21-11)16(24)22-13(5-18)14-7-20-15(8-23)25-14/h1-4,6-7,13,21,23H,5,8,18H2,(H,22,24)/t13-/m1/s1
InChIKeyKLDPQMDXNWNRRJ-CYBMUJFWSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-5-yl]ethyl]-5-(5-chloro-2-pyridinyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1R)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-5-yl]ethyl]-5-(5-chloro-2-pyridinyl)-1H-pyrrole-2-carboxamide (CID 176514102) is N-[(1R)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-5-yl]ethyl]-5-(5-chloro-2-pyridinyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1R)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-5-yl]ethyl]-5-(5-chloro-2-pyridinyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1R)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-5-yl]ethyl]-5-(5-chloro-2-pyridinyl)-1H-pyrrole-2-carboxamide is NC[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cn2)[nH]1)c1cnc(CO)s1.
What is the InChIKey of N-[(1R)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-5-yl]ethyl]-5-(5-chloro-2-pyridinyl)-1H-pyrrole-2-carboxamide?
The InChIKey is KLDPQMDXNWNRRJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16ClN5O2S/c17-9-1-2-10(19-6-9)11-3-4-12(21-11)16(24)22-13(5-18)14-7-20-15(8-23)25-14/h1-4,6-7,13,21,23H,5,8,18H2,(H,22,24)/t13-/m1/s1.
What are the key properties of N-[(1R)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-5-yl]ethyl]-5-(5-chloro-2-pyridinyl)-1H-pyrrole-2-carboxamide?
N-[(1R)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-5-yl]ethyl]-5-(5-chloro-2-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-[(1R)-2-amino-1-[2-(hydroxymethyl)-1,3-thiazol-5-yl]ethyl]-5-(5-chloro-2-pyridinyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 176514102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).